"monoisotopic mass=146.10552769" "pubchem=5962" "SMILES=C(CCN)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCCN" "dataset=Amino_acid_Std_neg_Lysine.mzML" "standard=11: L-LYSINE" "retention time=10.701119" "curatr spec id=spec387792" "scan number=6734" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.9110105399018023" "computed normalized entropy=0.829237529289114" "computed mass accuracy=7.979430558707279" "computed mass error=-0.0011577921850118855" "SPLASH=splash10-014j-9600000000-4ea619fa5c1c1f2e8ad7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.10552769" "pubchem=5962" "SMILES=C(CCN)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCCN" "dataset=Amino_acid_Std_neg_Lysine.mzML" "standard=11: L-LYSINE" "retention time=10.751953" "curatr spec id=spec387804" "scan number=6770" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.3428054301828483" "computed normalized entropy=0.8343319240889514" "computed mass accuracy=7.911828897252722" "computed mass error=-0.0011479834579972703" "SPLASH=splash10-014j-9300000000-02b0e010b98a463348b4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=181.07389321" "pubchem=6057" "SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O" "InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=20: L-TYROSINE" "retention time=4.6603397" "curatr spec id=spec353490" "scan number=3400" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.529437351824674" "computed normalized entropy=0.5023570635821388" "computed mass accuracy=0.5628602347629701" "computed mass error=-1.0248619196318032E-4" "SPLASH=splash10-00kr-0900000000-f99d320e50e8a7ba464d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=181.07389321" "pubchem=6057" "SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O" "InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "dataset=Amino_acid_Std_neg_Tyrosine.mzML" "standard=20: L-TYROSINE" "retention time=4.6029652" "curatr spec id=spec391818" "scan number=2888" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.7039369304448932" "computed normalized entropy=0.5786966354206028" "computed mass accuracy=5.5945909606434405" "computed mass error=-0.0010073934330137035" "SPLASH=splash10-01bc-8900000000-d151f3b9abee6e1ad731" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=181.07389321" "pubchem=6057" "SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O" "InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "dataset=Amino_acid_Std_neg_Tyrosine.mzML" "standard=20: L-TYROSINE" "retention time=4.6198714" "curatr spec id=spec391820" "scan number=2900" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.7707212769634542" "computed normalized entropy=0.5728556963168279" "computed mass accuracy=5.472553958268042" "computed mass error=-9.854188860174418E-4" "SPLASH=splash10-01bc-9800000000-e25ddeba4ae64f7e78cd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=181.07389321" "pubchem=6057" "SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O" "InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "dataset=Amino_acid_Std_neg_Tyrosine.mzML" "standard=20: L-TYROSINE" "retention time=4.6452339" "curatr spec id=spec391823" "scan number=2918" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.7523390666044796" "computed normalized entropy=0.5849451508313825" "computed mass accuracy=5.808824667395589" "computed mass error=-0.0010459693319830876" "SPLASH=splash10-01bc-9800000000-94243bc996dcd1bb73c2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=149.05104976" "pubchem=6137" "SMILES=CSCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCSC" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=13: L-METHIONINE" "retention time=4.6045418" "curatr spec id=spec353453" "scan number=3359" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.7362785660135789" "computed normalized entropy=0.6007111580959317" "computed mass accuracy=0.9823031757005156" "computed mass error=-1.474026249752569E-4" "SPLASH=splash10-0udi-2900000000-78cc3e8abd3974c7a433" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=149.05104976" "pubchem=6137" "SMILES=CSCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCSC" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=13: L-METHIONINE" "retention time=4.6289605" "curatr spec id=spec353469" "scan number=3377" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.723370112661376" "computed normalized entropy=0.6215743787882054" "computed mass accuracy=1.0640791590664196" "computed mass error=-1.5967376700132263E-4" "SPLASH=splash10-0udi-2900000000-7b9b38e1f3a06d4dc9eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=165.07897859" "pubchem=6140" "SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" "computed SMILES=O=C(O)C(N)CC=1C=CC=CC1" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=15: L-PHENYLALANINE" "retention time=3.1581071" "curatr spec id=spec352576" "scan number=2297" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.6279284561627309" "computed normalized entropy=0.23793664848284102" "computed mass accuracy=1.3322727056938877" "computed mass error=-2.2127188898934946E-4" "SPLASH=splash10-00di-0900000000-81c26b7a4778f452ea5e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=165.07897859" "pubchem=6140" "SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" "computed SMILES=O=C(O)C(N)CC=1C=CC=CC1" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=15: L-PHENYLALANINE" "retention time=3.1743863" "curatr spec id=spec352586" "scan number=2309" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.6194166136547598" "computed normalized entropy=0.23471131403767684" "computed mass accuracy=1.2574231630677677" "computed mass error=-2.0884044099034327E-4" "SPLASH=splash10-00di-0900000000-71a9228c50a957e4ebdb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=6267" "SMILES=C([C@@H](C(=O)O)N)C(=O)N" "InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CC(=N)O" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=7: L-ASPARAGINE" "retention time=6.5919999" "curatr spec id=spec354413" "scan number=4818" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.6019124197751993" "computed normalized entropy=0.7290617610500515" "computed mass accuracy=0.511916741714374" "computed mass error=-6.811599999423379E-5" "SPLASH=splash10-0079-9200000000-60c8e020e72e2b40c682" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=6267" "SMILES=C([C@@H](C(=O)O)N)C(=O)N" "InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CC(=N)O" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=7: L-ASPARAGINE" "retention time=6.6245583" "curatr spec id=spec354445" "scan number=4842" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.704837766880811" "computed normalized entropy=0.629544373360184" "computed mass accuracy=0.7548334359328791" "computed mass error=-1.0043864097042388E-4" "SPLASH=splash10-0079-9200000000-5fddb8521dbb4131a0e7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=6267" "SMILES=C([C@@H](C(=O)O)N)C(=O)N" "InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CC(=N)O" "dataset=Amino_acid_Std_neg_Aspargine.mzML" "standard=7: L-ASPARAGINE" "retention time=6.0675714" "curatr spec id=spec379930" "scan number=3927" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.6706366610993693" "computed normalized entropy=0.803406408698452" "computed mass accuracy=6.956991377831911" "computed mass error=-7.863787599831085E-4" "SPLASH=splash10-03di-5900000000-10193e220ef2fd509cf5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=6267" "SMILES=C([C@@H](C(=O)O)N)C(=O)N" "InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CC(=N)O" "dataset=Amino_acid_Std_neg_Aspargine.mzML" "standard=7: L-ASPARAGINE" "retention time=6.0916842" "curatr spec id=spec379938" "scan number=3944" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.9887145433869746" "computed normalized entropy=0.753570042253271" "computed mass accuracy=9.885081343250617" "computed mass error=-0.0012953897009992943" "SPLASH=splash10-00di-9100000000-7ed580de47d6a6020fdc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=6267" "SMILES=C([C@@H](C(=O)O)N)C(=O)N" "InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CC(=N)O" "dataset=Amino_acid_Std_neg_Aspargine.mzML" "standard=7: L-ASPARAGINE" "retention time=6.1182798" "curatr spec id=spec379948" "scan number=3963" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.13515337502702" "computed normalized entropy=0.8188400723999257" "computed mass accuracy=7.07794367187342" "computed mass error=-8.000504230096794E-4" "SPLASH=splash10-03xr-8900000000-b15e8e676129a3d383d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=6267" "SMILES=C([C@@H](C(=O)O)N)C(=O)N" "InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CC(=N)O" "dataset=Amino_acid_Std_neg_Aspargine.mzML" "standard=7: L-ASPARAGINE" "retention time=6.1339488" "curatr spec id=spec379953" "scan number=3974" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.914925478855872" "computed normalized entropy=0.7256096551472204" "computed mass accuracy=9.658338667572346" "computed mass error=-0.0012656765120198088" "SPLASH=splash10-00di-9000000000-dcdd9b025f07cbbea9e2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=155.06947653" "pubchem=6274" "SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CN=CN1" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=3: L-HISTIDINE" "retention time=11.986403" "curatr spec id=spec356968" "scan number=8778" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.9319596342580716" "computed normalized entropy=0.34414414986795755" "computed mass accuracy=1.234038000810267" "computed mass error=-1.9260440598145578E-4" "SPLASH=splash10-03di-0900000000-64cd1aae9745f83c695f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=155.06947653" "pubchem=6274" "SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CN=CN1" "dataset=Amino_acid_Std_neg_Lysine.mzML" "standard=3: L-HISTIDINE" "retention time=7.2659348" "curatr spec id=spec387514" "scan number=4557" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.8534270369063364" "computed normalized entropy=0.6541784228126101" "computed mass accuracy=6.825578453902915" "computed mass error=-0.0010515564590036774" "SPLASH=splash10-00kf-9000000000-d09566e1e3d982d81415" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=155.06947653" "pubchem=6274" "SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CN=CN1" "dataset=Amino_acid_Std_neg_Lysine.mzML" "standard=3: L-HISTIDINE" "retention time=7.3760745" "curatr spec id=spec387526" "scan number=4629" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.8113779504922998" "computed normalized entropy=0.6393369402598573" "computed mass accuracy=6.769954384754272" "computed mass error=-0.0010429870090149507" "SPLASH=splash10-0006-9000000000-8340e2527d7319f2e4f3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=155.06947653" "pubchem=6274" "SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CN=CN1" "dataset=Amino_acid_Std_neg_Lysine.mzML" "standard=3: L-HISTIDINE" "retention time=7.3838849" "curatr spec id=spec387527" "scan number=4634" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.9273460036811392" "computed normalized entropy=0.6064548011353621" "computed mass accuracy=6.744109740086856" "computed mass error=-0.001039005379993796" "SPLASH=splash10-0006-9000000000-3e3e6184028bd15a968a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=6287" "SMILES=CC(C)[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)C(C)C" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=22: L-VALINE" "retention time=4.6266022" "curatr spec id=spec353465" "scan number=3375" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.5250404840092148" "computed normalized entropy=0.25249110084867843" "computed mass accuracy=1.648285804711065" "computed mass error=1.9464021799819875E-4" "SPLASH=splash10-00di-9000000000-fd2c54afe9024227a9af" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=6288" "SMILES=C[C@H]([C@@H](C(=O)O)N)O" "InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=21: L-THREONINE" "retention time=6.0955015" "curatr spec id=spec354142" "scan number=4452" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.4198754693000417" "computed normalized entropy=0.6166440813067982" "computed mass accuracy=0.15947961731468988" "computed mass error=-1.9147999992696896E-5" "SPLASH=splash10-00di-9400000000-3f0ac5973c43484dd0be" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=6288" "SMILES=C[C@H]([C@@H](C(=O)O)N)O" "InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C" "dataset=Amino_acid_Std_neg_Threonine.mzML" "standard=21: L-THREONINE" "retention time=5.6895951" "curatr spec id=spec390293" "scan number=3614" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.7432644154130488" "computed normalized entropy=0.53615194309282" "computed mass accuracy=11.44499643422828" "computed mass error=-0.0013510774349896337" "SPLASH=splash10-00di-9000000000-da4f471b103ac43ea464" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=6288" "SMILES=C[C@H]([C@@H](C(=O)O)N)O" "InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C" "dataset=Amino_acid_Std_neg_Threonine.mzML" "standard=21: L-THREONINE" "retention time=5.7487661" "curatr spec id=spec390299" "scan number=3656" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.837928034397218" "computed normalized entropy=0.6964335385109519" "computed mass accuracy=11.662149617789328" "computed mass error=-0.0013767119859835475" "SPLASH=splash10-00di-9100000000-f364b1fab3dacdd4bf4f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=6288" "SMILES=C[C@H]([C@@H](C(=O)O)N)O" "InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C" "dataset=Amino_acid_Std_neg_Threonine.mzML" "standard=21: L-THREONINE" "retention time=5.765714" "curatr spec id=spec390301" "scan number=3668" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.1883077716945223" "computed normalized entropy=0.5714552430911674" "computed mass accuracy=11.451058327574062" "computed mass error=-0.0013517930309774329" "SPLASH=splash10-00di-9000000000-ddb680847e611fa9073a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=204.08987762" "pubchem=6305" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=Amino_acid_Std_neg_Tryptophan.mzML" "standard=23: L-TRYPTOPHAN" "retention time=2.7467743" "curatr spec id=spec391487" "scan number=1784" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.190010375611759" "computed normalized entropy=0.39086930707648293" "computed mass accuracy=4.213230474404318" "computed mass error=-8.556302010163108E-4" "SPLASH=splash10-014i-2900000000-d7cdbf87ffed1cdd199e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=204.08987762" "pubchem=6305" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=Amino_acid_Std_neg_Tryptophan.mzML" "standard=23: L-TRYPTOPHAN" "retention time=2.7552264" "curatr spec id=spec391488" "scan number=1790" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.192419161194828" "computed normalized entropy=0.430074302629189" "computed mass accuracy=4.196953197221972" "computed mass error=-8.523245970195603E-4" "SPLASH=splash10-014i-2900000000-0486d88b67be5d4382cf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=204.08987762" "pubchem=6305" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=Amino_acid_Std_neg_Tryptophan.mzML" "standard=23: L-TRYPTOPHAN" "retention time=2.8228452" "curatr spec id=spec391497" "scan number=1838" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.2320287661166407" "computed normalized entropy=0.38275125638532115" "computed mass accuracy=4.084728587279485" "computed mass error=-8.295339200117269E-4" "SPLASH=splash10-014i-2900000000-a28167a5cde04dfd30ae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=204.08987762" "pubchem=6305" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N" "InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=Amino_acid_Std_neg_Tryptophan.mzML" "standard=23: L-TRYPTOPHAN" "retention time=2.8312952" "curatr spec id=spec391498" "scan number=1844" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.1491862368420116" "computed normalized entropy=0.4056123197544878" "computed mass accuracy=4.281986648000691" "computed mass error=-8.695932650084615E-4" "SPLASH=splash10-014i-2900000000-800d8faf2a9b324f65e1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.11167569" "pubchem=28782" "SMILES=C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N" "InChI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCCNC(=N)N" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=2: L-Arginine" "retention time=10.986758" "curatr spec id=spec356356" "scan number=8043" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.8364090308499752" "computed normalized entropy=0.5705125425039248" "computed mass accuracy=0.19491554336996889" "computed mass error=-3.413339896951584E-5" "SPLASH=splash10-004i-2900000000-4e40bb88e47e23061711" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.11167569" "pubchem=28782" "SMILES=C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N" "InChI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCCNC(=N)N" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=2: L-Arginine" "retention time=11.019316" "curatr spec id=spec356376" "scan number=8067" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.8217604691889488" "computed normalized entropy=0.6187122511551191" "computed mass accuracy=0.2171881220039875" "computed mass error=-3.803374798394543E-5" "SPLASH=splash10-004i-2900000000-f656cebc7c4c9771cd96" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=33032" "SMILES=C(CC(=O)O)[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "computed SMILES=O=C(O)CCC(N)C(=O)O" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=12: L-GLUTAMIC ACID" "retention time=5.5465156" "curatr spec id=spec353854" "scan number=4047" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.3922826409052518" "computed normalized entropy=0.5602957523672104" "computed mass accuracy=1.0299470032393505" "computed mass error=-1.5249424299668135E-4" "SPLASH=splash10-001i-8900000000-4a1c7c70e4297d62c913" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=33032" "SMILES=C(CC(=O)O)[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "computed SMILES=O=C(O)CCC(N)C(=O)O" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=12: L-GLUTAMIC ACID" "retention time=5.5627927" "curatr spec id=spec353862" "scan number=4059" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.4946987134990344" "computed normalized entropy=0.5171302651348183" "computed mass accuracy=1.132201213554699" "computed mass error=-1.676340129961318E-4" "SPLASH=splash10-001i-8900000000-a2f2d548a2af1300dd34" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=33032" "SMILES=C(CC(=O)O)[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "computed SMILES=O=C(O)CCC(N)C(=O)O" "dataset=Amino_acid_Std_neg_Glutamic_acid.mzML" "standard=12: L-GLUTAMIC ACID" "retention time=5.4731683" "curatr spec id=spec383226" "scan number=3446" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.2642463212385968" "computed normalized entropy=0.4928932875656416" "computed mass accuracy=8.618610624622423" "computed mass error=-0.0012587017400278455" "SPLASH=splash10-0udi-2900000000-cb2314a7928572765f22" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=33032" "SMILES=C(CC(=O)O)[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "computed SMILES=O=C(O)CCC(N)C(=O)O" "dataset=Amino_acid_Std_neg_Glutamic_acid.mzML" "standard=12: L-GLUTAMIC ACID" "retention time=5.4900704" "curatr spec id=spec383229" "scan number=3458" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.351902964799816" "computed normalized entropy=0.5270680923454016" "computed mass accuracy=8.519567914545904" "computed mass error=-0.0012442372079988218" "SPLASH=splash10-0udi-2900000000-94ecb6d64db8b44cc519" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=33032" "SMILES=C(CC(=O)O)[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "computed SMILES=O=C(O)CCC(N)C(=O)O" "dataset=Amino_acid_Std_neg_Glutamic_acid.mzML" "standard=12: L-GLUTAMIC ACID" "retention time=5.508216" "curatr spec id=spec383235" "scan number=3471" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.3610739571955965" "computed normalized entropy=0.8456827981249179" "computed mass accuracy=6.06307147784112" "computed mass error=-7.762792419896414E-4" "SPLASH=splash10-014i-9500000000-ff43a360bd30017c8c18" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=115.06332853" "pubchem=145742" "SMILES=C1C[C@H](NC1)C(=O)O" "InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C1NCCC1" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=6: L-PROLINE" "retention time=4.8307483" "curatr spec id=spec353568" "scan number=3524" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.6280268337265305" "computed normalized entropy=0.3505084496621099" "computed mass accuracy=2.310047610255621" "computed mass error=2.681292420021464E-4" "SPLASH=splash10-00di-9300000000-50e2b8259374502888c6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=115.06332853" "pubchem=145742" "SMILES=C1C[C@H](NC1)C(=O)O" "InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C1NCCC1" "dataset=Amino_acid_Std_neg_Proline.mzML" "standard=6: L-PROLINE" "retention time=4.6757223" "curatr spec id=spec388914" "scan number=2974" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.9902547348403423" "computed normalized entropy=0.508890266758249" "computed mass accuracy=11.689890342666441" "computed mass error=-0.0013332871609890162" "SPLASH=splash10-03di-3900000000-0ecafe7201f0c932e181" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=115.06332853" "pubchem=145742" "SMILES=C1C[C@H](NC1)C(=O)O" "InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C1NCCC1" "dataset=Amino_acid_Std_neg_Proline.mzML" "standard=6: L-PROLINE" "retention time=4.7493286" "curatr spec id=spec388949" "scan number=3026" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.3339953394521749" "computed normalized entropy=0.5793468148087347" "computed mass accuracy=11.412908454055195" "computed mass error=-0.001301696429990784" "SPLASH=splash10-03di-3900000000-9ddeee76bce9e464a2eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=115.06332853" "pubchem=145742" "SMILES=C1C[C@H](NC1)C(=O)O" "InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C1NCCC1" "dataset=Amino_acid_Std_neg_Proline.mzML" "standard=6: L-PROLINE" "retention time=4.8000433" "curatr spec id=spec388968" "scan number=3062" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.032473600224515" "computed normalized entropy=0.5305864716959069" "computed mass accuracy=11.52911610618264" "computed mass error=-0.001314950311993357" "SPLASH=splash10-03di-3900000000-b8a381c9634d79d7e8b3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.8501181" "curatr spec id=spec374338" "scan number=3488" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.9060453150547648" "computed normalized entropy=0.6535735414250938" "computed mass accuracy=19.103193143362233" "computed mass error=-0.0014140821290027361" "SPLASH=splash10-00di-9000000000-55c2d84b87e023279303" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.8585682" "curatr spec id=spec374340" "scan number=3494" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.6224471595475277" "computed normalized entropy=0.5665758211226133" "computed mass accuracy=19.20626253602619" "computed mass error=-0.0014217115229939736" "SPLASH=splash10-00di-9000000000-e5c992588d2fe4f04c1e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.8670202" "curatr spec id=spec374342" "scan number=3500" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.6124529060522064" "computed normalized entropy=0.5574786595503194" "computed mass accuracy=19.00012375831377" "computed mass error=-0.001406452734002528" "SPLASH=splash10-00di-9000000000-16efda88d8c7328d6ff0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.8839369" "curatr spec id=spec374348" "scan number=3512" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.5634169408893341" "computed normalized entropy=0.512844200543566" "computed mass accuracy=19.20626253602619" "computed mass error=-0.0014217115229939736" "SPLASH=splash10-00di-9000000000-83472cbe2cc09f10c4a1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.9008431" "curatr spec id=spec374352" "scan number=3524" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.9979361781774894" "computed normalized entropy=0.6200526099625795" "computed mass accuracy=19.20626253602619" "computed mass error=-0.0014217115229939736" "SPLASH=splash10-00di-9000000000-2c9b512957f8a0d2599d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.9092952" "curatr spec id=spec374354" "scan number=3530" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.6675838117664712" "computed normalized entropy=0.758950099578873" "computed mass accuracy=19.20626253602619" "computed mass error=-0.0014217115229939736" "SPLASH=splash10-00di-9000000000-62a717fd44e080500d2b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.8501181" "curatr spec id=spec385086" "scan number=3488" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=0.9060453150547648" "computed normalized entropy=0.6535735414250938" "computed mass accuracy=19.103193143362233" "computed mass error=-0.0014140821290027361" "SPLASH=splash10-00di-9000000000-55c2d84b87e023279303" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=75.0320284" "pubchem=5257127" "SMILES=C(C(=O)[O-])[NH3+]" "InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "computed SMILES=O=C(O)CN" "dataset=Amino_acid_Std_neg_Glycine.mzML" "standard=5: Glycine" "retention time=5.9092952" "curatr spec id=spec385102" "scan number=3530" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.6675838117664712" "computed normalized entropy=0.758950099578873" "computed mass accuracy=19.20626253602619" "computed mass error=-0.0014217115229939736" "SPLASH=splash10-00di-9000000000-62a717fd44e080500d2b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=133.0375077" "pubchem=44367445" "SMILES=C([C@@H](C(=O)O)[NH3+])C(=O)[O-]" "InChI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)CC(N)C(=O)O" "dataset=Amino_acid_Std_neg_Aspartic_acid.mzML" "standard=17: L-Aspartic acid" "retention time=5.5350795" "curatr spec id=spec380849" "scan number=3626" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.4967255657273049" "computed normalized entropy=0.583530260109531" "computed mass accuracy=9.46306040687668" "computed mass error=-0.0012493982350179067" "SPLASH=splash10-00dr-9000000000-5d197620be1a502e3ab6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=133.0375077" "pubchem=44367445" "SMILES=C([C@@H](C(=O)O)[NH3+])C(=O)[O-]" "InChI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)CC(N)C(=O)O" "dataset=Amino_acid_Std_neg_Aspartic_acid.mzML" "standard=17: L-Aspartic acid" "retention time=5.5857857" "curatr spec id=spec380867" "scan number=3662" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=33.33" "author=Prasad Phapale" "computed spectral entropy=1.4008504281649852" "computed normalized entropy=0.5842000040853231" "computed mass accuracy=9.48489598648381" "computed mass error=-0.0012522811370274667" "SPLASH=splash10-00dr-9000000000-275f35723a8e075dceda" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.644202" "curatr spec id=spec326673" "scan number=10270" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.6293523209118125" "computed normalized entropy=0.23847618384385919" "computed mass accuracy=0.656705321488023" "computed mass error=5.724603530552486E-4" "SPLASH=splash10-00di-0000000090-b4dd7d43eb95dfc8d908" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.65652" "curatr spec id=spec326677" "scan number=10277" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.5888276486062087" "computed normalized entropy=0.1829295942568144" "computed mass accuracy=0.7759298872139071" "computed mass error=6.639956949356929E-4" "SPLASH=splash10-0a4i-0000010090-c841b43d1987be6f36e3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.69762" "curatr spec id=spec326690" "scan number=10300" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.6995969999650038" "computed normalized entropy=0.2201337791337566" "computed mass accuracy=0.08796150747970714" "computed mass error=-7.527228012804699E-5" "SPLASH=splash10-0a4i-0000010090-ebab7b714beb54e70487" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.719816" "curatr spec id=spec326696" "scan number=10313" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.8219419479116293" "computed normalized entropy=0.2440955560221541" "computed mass accuracy=0.3409230038011171" "computed mass error=2.9174196288295207E-4" "SPLASH=splash10-0a4i-0000010090-69077c7dfb5df0df1577" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.737141" "curatr spec id=spec326702" "scan number=10322" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1034120188484349" "computed normalized entropy=0.3033363253535779" "computed mass accuracy=3.9466060852495852" "computed mass error=0.003357729722097247" "SPLASH=splash10-004i-0000090000-1e3928b7ad3a2eea8a70" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.763015" "curatr spec id=spec326708" "scan number=10338" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.3250271199840953" "computed normalized entropy=0.1172287535388691" "computed mass accuracy=0.706808548990173" "computed mass error=6.161361550311995E-4" "SPLASH=splash10-00di-0000000090-4db3fed9d021ffe1b658" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.78279" "curatr spec id=spec326715" "scan number=10349" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.27688565503414747" "computed normalized entropy=0.142291079148011" "computed mass accuracy=0.8420339141102082" "computed mass error=7.340143368992358E-4" "SPLASH=splash10-00di-0000000090-3e8eee7e70d580761ae6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.81072" "curatr spec id=spec326722" "scan number=10364" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.113313182137896" "computed normalized entropy=0.29786291883369215" "computed mass accuracy=2.7410809142022408" "computed mass error=0.002332079149027777" "SPLASH=splash10-004i-0000090000-0062dad635adf7555c45" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=832.751993829922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-" "dataset=Lipid_190_191_pos.mzML" "standard=191: TAG" "retention time=18.853959" "curatr spec id=spec326736" "scan number=10388" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1111812357469109" "computed normalized entropy=0.2954326283014085" "computed mass accuracy=2.40310566469523" "computed mass error=0.002044533122102621" "SPLASH=splash10-004i-0000090000-94808f45cda7eecef23a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=356.292671399973" "pubchem=" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" "computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "dataset=Lipid_190_191_pos.mzML" "standard=190: MAG" "retention time=7.7254474" "curatr spec id=spec325926" "scan number=4266" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.02753048406011837" "computed normalized entropy=0.01323936427560181" "computed mass accuracy=1.0923189078794664" "computed mass error=4.1429721903796235E-4" "SPLASH=splash10-004i-0009000000-d85c5cc57153548081f0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=356.292671399973" "pubchem=" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" "computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "dataset=Lipid_190_191_pos.mzML" "standard=190: MAG" "retention time=7.8142827" "curatr spec id=spec325939" "scan number=4316" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.04454982883290898" "computed normalized entropy=0.020275500871612524" "computed mass accuracy=1.914724227828149" "computed mass error=7.262215910373016E-4" "SPLASH=splash10-004i-0009000000-ca4d5eeb3a54eb3581bd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=356.292671399973" "pubchem=" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" "computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "dataset=Lipid_190_191_pos.mzML" "standard=190: MAG" "retention time=7.819103" "curatr spec id=spec325940" "scan number=4320" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.2433356417886556" "computed normalized entropy=0.7608677487739998" "computed mass accuracy=1.8485348051236377" "computed mass error=6.60482588045852E-4" "SPLASH=splash10-00kk-4982000000-91def9463b6411a5f66e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=356.292671399973" "pubchem=" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" "computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "dataset=Lipid_190_191_pos.mzML" "standard=190: MAG" "retention time=7.8294946" "curatr spec id=spec325943" "scan number=4326" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.2542212527442813" "computed normalized entropy=0.753730217007791" "computed mass accuracy=1.8815906742470516" "computed mass error=6.722934920162515E-4" "SPLASH=splash10-00kk-4982000000-253d8f174a11fa523dfc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=356.292671399973" "pubchem=" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" "computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "dataset=Lipid_190_191_pos.mzML" "standard=190: MAG" "retention time=7.8711008" "curatr spec id=spec325951" "scan number=4350" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.2340397194610064" "computed normalized entropy=0.7612200403220866" "computed mass accuracy=1.8632749684382228" "computed mass error=6.657492670001375E-4" "SPLASH=splash10-00kk-4982000000-e6db84fed3777d2195a5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=356.292671399973" "pubchem=" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" "computed SMILES=O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" "dataset=Lipid_190_191_pos.mzML" "standard=190: MAG" "retention time=7.8882921" "curatr spec id=spec325953" "scan number=4359" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.06170725003614498" "computed normalized entropy=0.028084179775084744" "computed mass accuracy=2.1699017733566572" "computed mass error=8.230062049960907E-4" "SPLASH=splash10-004i-0009000000-429c8f8fad526142470c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=730.59887538" "pubchem=5283588" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O" "InChI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" "computed SMILES=O=P(O)(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_161_162_pos.mzML" "standard=162: SPHINGOMYELIN" "retention time=14.746417" "curatr spec id=spec324251" "scan number=8144" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.28618729658593584" "computed normalized entropy=0.09005111677249436" "computed mass accuracy=1374.0615946733742" "computed mass error=-1.0052746651027746" "SPLASH=splash10-001i-0900000000-3b37d09fa5ffa421a2fb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=730.59887538" "pubchem=5283588" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O" "InChI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" "computed SMILES=O=P(O)(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_161_162_pos.mzML" "standard=162: SPHINGOMYELIN" "retention time=14.768467" "curatr spec id=spec324258" "scan number=8156" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.26482859769767886" "computed normalized entropy=0.08698526718551876" "computed mass accuracy=1373.8391887068358" "computed mass error=-1.0051121743206295" "SPLASH=splash10-001i-0900000000-a102cdf05e31093bbda6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=730.59887538" "pubchem=5283588" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O" "InChI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" "computed SMILES=O=P(O)(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_161_162_pos.mzML" "standard=162: SPHINGOMYELIN" "retention time=14.771183" "curatr spec id=spec324259" "scan number=8158" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.3927812961433168" "computed normalized entropy=0.45058627215880054" "computed mass accuracy=1335.276084822314" "computed mass error=-1.006249529622778" "SPLASH=splash10-0f6x-1000029600-737db2ca0537116a78d9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=730.59887538" "pubchem=5283588" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O" "InChI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" "computed SMILES=O=P(O)(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_161_162_pos.mzML" "standard=162: SPHINGOMYELIN" "retention time=14.78085" "curatr spec id=spec324263" "scan number=8163" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.3967575982845575" "computed normalized entropy=0.45877723907628654" "computed mass accuracy=1335.276084822314" "computed mass error=-1.006249529622778" "SPLASH=splash10-0f6x-1000039600-388e8d742c4b59cdf0b6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=730.59887538" "pubchem=5283588" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O" "InChI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" "computed SMILES=O=P(O)(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_161_162_pos.mzML" "standard=162: SPHINGOMYELIN" "retention time=14.873064" "curatr spec id=spec324297" "scan number=8214" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.4361081471247938" "computed normalized entropy=0.4877357477217445" "computed mass accuracy=1335.1643524802446" "computed mass error=-1.0061654416167585" "SPLASH=splash10-0f6x-1000029600-562e7f0b6fa3b9a46f92" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=730.59887538" "pubchem=5283588" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O" "InChI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" "computed SMILES=O=P(O)(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_161_162_pos.mzML" "standard=162: SPHINGOMYELIN" "retention time=14.878652" "curatr spec id=spec324302" "scan number=8216" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.2808975534090547" "computed normalized entropy=0.09087469927948377" "computed mass accuracy=1373.7405141632066" "computed mass error=-1.005040082239816" "SPLASH=splash10-001i-0900000000-7f7374abe71d048dd5bf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=800.68939066" "pubchem=9543989" "SMILES=CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC" "InChI=InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,48H,4-18,25-47H2,1-3H3/b22-19-,23-20-,24-21-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCCCCCC" "dataset=Lipid_88_89_pos_160402043525.mzML" "standard=88: Glyceryl tripalmitoleate" "retention time=17.799642" "curatr spec id=spec336723" "scan number=7830" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=80.0" "author=Prasad Phapale" "computed spectral entropy=3.5068167335719904" "computed normalized entropy=0.755064939564047" "computed mass accuracy=0.7751107859558025" "computed mass error=6.214042150531895E-4" "SPLASH=splash10-00sj-9610000000-68966b3edd9ce16ba7a2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=800.68939066" "pubchem=9543989" "SMILES=CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC" "InChI=InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,48H,4-18,25-47H2,1-3H3/b22-19-,23-20-,24-21-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCCCCCC" "dataset=Lipid_88_89_pos_160402043525.mzML" "standard=88: Glyceryl tripalmitoleate" "retention time=17.805263" "curatr spec id=spec336724" "scan number=7832" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=80.0" "author=Prasad Phapale" "computed spectral entropy=3.4991539998859507" "computed normalized entropy=0.7581934181603749" "computed mass accuracy=4.447252670804676" "computed mass error=0.0035653634980690185" "SPLASH=splash10-00sj-9610000000-17cb25cb1f4e06257be1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=404.00219789" "pubchem=6031" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=47: URIDINE 5&#39;-DIPHOSPHATE" "retention time=6.0762613" "curatr spec id=spec394022" "scan number=4412" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=2.136619951363863" "computed normalized entropy=0.7017914944195797" "computed mass accuracy=1.2762959417583142" "computed mass error=-5.143401259601887E-4" "SPLASH=splash10-0bvi-3912100000-47a7befc02026b0f6d82" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=404.00219789" "pubchem=6031" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=47: URIDINE 5&#39;-DIPHOSPHATE" "retention time=6.0925676" "curatr spec id=spec394032" "scan number=4424" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=2.1579714341618415" "computed normalized entropy=0.6623411580898997" "computed mass accuracy=1.328112575992285" "computed mass error=-5.352219120027257E-4" "SPLASH=splash10-0bvi-3912100000-030498984e147aba6804" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=404.00219789" "pubchem=6031" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=47: URIDINE 5&#39;-DIPHOSPHATE" "retention time=6.2346135" "curatr spec id=spec394122" "scan number=4529" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=2.140689057016251" "computed normalized entropy=0.6021039346902843" "computed mass accuracy=2.542628148677113" "computed mass error=-0.0010246636249462426" "SPLASH=splash10-0a6r-4911100000-cb20cfec38af4146ec0f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=324.035867" "pubchem=6030" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" "InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=54: URIDINE-5-MONOPHOSPHATE" "retention time=5.9303465" "curatr spec id=spec393968" "scan number=4305" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.8330781885311114" "computed normalized entropy=0.5767926807993743" "computed mass accuracy=1.415911869403476" "computed mass error=-4.573793680151539E-4" "SPLASH=splash10-004j-9211000000-b521d4859cd4f201a682" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=324.035867" "pubchem=6030" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" "InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=54: URIDINE-5-MONOPHOSPHATE" "retention time=5.9712382" "curatr spec id=spec393978" "scan number=4335" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.8483376861525649" "computed normalized entropy=0.5673059912690586" "computed mass accuracy=1.3235694961271578" "computed mass error=-4.2755022303708756E-4" "SPLASH=splash10-004j-9211000000-920e7c03b7093c384240" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=324.035867" "pubchem=6030" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" "InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=54: URIDINE-5-MONOPHOSPHATE" "retention time=5.995782" "curatr spec id=spec393984" "scan number=4353" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.853501164903911" "computed normalized entropy=0.5623764889646927" "computed mass accuracy=1.165654387389495" "computed mass error=-3.765392550008073E-4" "SPLASH=splash10-004j-9211000000-2064e7252b6bef2501e7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=324.035867" "pubchem=6030" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" "InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=54: URIDINE-5-MONOPHOSPHATE" "retention time=10.570832" "curatr spec id=spec394640" "scan number=7713" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.852810376645231" "computed normalized entropy=0.3149167531303986" "computed mass accuracy=16.61505991535494" "computed mass error=0.0050679678539609085" "SPLASH=splash10-052f-5900000000-9913c7f18822cef119e5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=324.035867" "pubchem=6030" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" "InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=54: URIDINE-5-MONOPHOSPHATE" "retention time=10.595251" "curatr spec id=spec394643" "scan number=7731" "column=Luna Amino (150x 2 mm; 3uM)" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.8386146361580886" "computed normalized entropy=0.32695173248490317" "computed mass accuracy=16.222241206436866" "computed mass error=0.004948147348045495" "SPLASH=splash10-052f-5900000000-1bd175ae8e48d1ee9379" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=304.24023026" "pubchem=444899" "SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O" "InChI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" "computed SMILES=O=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "dataset=Lipid_114_115_pos6.mzML" "standard=114: Arachidonic acid" "retention time=1.0343878" "curatr spec id=spec315146" "scan number=578" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.82273832765794" "computed normalized entropy=0.6005212463390595" "computed mass accuracy=9.558406147730327" "computed mass error=0.0031278218669967828" "SPLASH=splash10-004i-0339000000-5a38c87fa026cd0310e0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=304.24023026" "pubchem=444899" "SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O" "InChI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" "computed SMILES=O=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "dataset=Lipid_114_115_pos6.mzML" "standard=114: Arachidonic acid" "retention time=1.1480056" "curatr spec id=spec315185" "scan number=644" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.8809277103855875" "computed normalized entropy=0.6049606229907554" "computed mass accuracy=9.883755787429692" "computed mass error=0.0032342879200086827" "SPLASH=splash10-004i-0439000000-de45e5f3d7e3c5a71282" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=304.24023026" "pubchem=444899" "SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O" "InChI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" "computed SMILES=O=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "dataset=Lipid_114_115_pos6.mzML" "standard=114: Arachidonic acid" "retention time=1.2616674" "curatr spec id=spec315210" "scan number=710" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.8900285333355358" "computed normalized entropy=0.6172463763068428" "computed mass accuracy=9.986326259731948" "computed mass error=0.0032678526659992713" "SPLASH=splash10-004i-0439000000-03896e7bd26df34343bf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=304.24023026" "pubchem=444899" "SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O" "InChI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" "computed SMILES=O=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=114: Arachidonic acid" "retention time=4.158056" "curatr spec id=spec347009" "scan number=2341" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_NI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=1.5671436988391776" "computed normalized entropy=0.35762988897391934" "computed mass accuracy=3.0085522626082897" "computed mass error=-9.122894459778763E-4" "SPLASH=splash10-0udi-1029000000-6c2b6189cb904121b031" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=Lipid_114_115_pos6.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=7.289" "curatr spec id=spec315653" "scan number=4053" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.6732016976355166" "computed normalized entropy=0.8411442474977977" "computed mass accuracy=2.6619608042249956" "computed mass error=9.217704110255909E-4" "SPLASH=splash10-0002-4319000000-ce506c74f247a251d9a6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=Lipid_114_115_pos6.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=7.2993624" "curatr spec id=spec315661" "scan number=4059" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.6967933551173493" "computed normalized entropy=0.8600855780300654" "computed mass accuracy=3.1866160122542073" "computed mass error=0.0011034459590177903" "SPLASH=splash10-0002-5509000000-f0d5bc98825e920a07a7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=Lipid_114_115_pos6.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=7.3547889" "curatr spec id=spec315685" "scan number=4092" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.1807480673330772" "computed normalized entropy=0.8808696692315169" "computed mass accuracy=2.5866160944729" "computed mass error=8.95680356052253E-4" "SPLASH=splash10-0002-5719000000-c6b862089b7c0b8a880c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=DHA.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=9.2312357" "curatr spec id=spec342340" "scan number=2894" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=2.2942441450707314" "computed normalized entropy=0.8274736626705209" "computed mass accuracy=2.1290434695889595" "computed mass error=-6.966917010231555E-4" "SPLASH=splash10-004i-7389000000-4e6afa18acb803f01d23" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=DHA.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=9.5690857" "curatr spec id=spec342344" "scan number=3004" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=35.0" "author=Prasad Phapale" "computed spectral entropy=2.658109468974918" "computed normalized entropy=0.7307344354902806" "computed mass accuracy=1.7441801354099238" "computed mass error=-5.707522229840833E-4" "SPLASH=splash10-0a4i-9542000000-ce8255d648a9439f0ceb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=DHA.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=9.7392658" "curatr spec id=spec342346" "scan number=3061" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6938557110102517" "computed normalized entropy=0.7639195403321597" "computed mass accuracy=1.2765297070527786" "computed mass error=-4.1772205401002793E-4" "SPLASH=splash10-0a4i-9743000000-ff4bac73c0a8f67ab64c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=328.24023026" "pubchem=445580" "SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" "InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "dataset=DHA.mzML" "standard=115: DOCOSAHEXAENOIC ACID" "retention time=11.953386" "curatr spec id=spec342371" "scan number=3748" "column=Xbridge Amide (100x 2.1mm; 2.6uM)" "method id=HILIC_BA1" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2295191144422932" "computed normalized entropy=0.8692253934591481" "computed mass accuracy=1.2518993504033427" "computed mass error=-4.096622100178138E-4" "SPLASH=splash10-05fr-9320000000-8eda334b9ad97516f0b8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=280.24023026" "pubchem=5280450" "SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)O" "InChI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" "computed SMILES=O=C(O)CCCCCCCC=CCC=CCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=118: LINOLEATE" "retention time=4.45145" "curatr spec id=spec347098" "scan number=2528" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_NI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.13678634795827033" "computed normalized entropy=0.053329063811865744" "computed mass accuracy=3.0387333603286004" "computed mass error=-8.485119150236642E-4" "SPLASH=splash10-004i-0090000000-41aaa470c0837fba3321" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=278.2245802" "pubchem=5280934" "SMILES=CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O" "InChI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" "computed SMILES=O=C(O)CCCCCCCC=CCC=CCC=CCC" "dataset=Lipid_118_119_pos.mzML" "standard=119: Linolenic acid" "retention time=1.3502479" "curatr spec id=spec316329" "scan number=758" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.2080360623338393" "computed normalized entropy=0.7385312533094164" "computed mass accuracy=3.2544497963587884" "computed mass error=9.087490150250233E-4" "SPLASH=splash10-004i-4790000000-897cdeb1d99305907ca8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=278.2245802" "pubchem=5280934" "SMILES=CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O" "InChI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" "computed SMILES=O=C(O)CCCCCCCC=CCC=CCC=CCC" "dataset=Lipid_118_119_pos.mzML" "standard=119: Linolenic acid" "retention time=1.3932037" "curatr spec id=spec316337" "scan number=782" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.16636786377523" "computed normalized entropy=0.7225806978717456" "computed mass accuracy=3.168882433650777" "computed mass error=8.848557280316527E-4" "SPLASH=splash10-004i-3690000000-c5b7f823a62ba0a49320" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=278.2245802" "pubchem=5280934" "SMILES=CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O" "InChI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" "computed SMILES=O=C(O)CCCCCCCC=CCC=CCC=CCC" "dataset=Lipid_118_119_pos.mzML" "standard=119: Linolenic acid" "retention time=1.490097" "curatr spec id=spec316355" "scan number=836" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.27026052299016" "computed normalized entropy=0.7341727767254999" "computed mass accuracy=3.4122413458480003" "computed mass error=9.528097360202992E-4" "SPLASH=splash10-004i-3690000000-33a06eee48c6d3429e7b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=278.2245802" "pubchem=5280934" "SMILES=CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O" "InChI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" "computed SMILES=O=C(O)CCCCCCCC=CCC=CCC=CCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=119: Linolenic acid" "retention time=3.6884911" "curatr spec id=spec346901" "scan number=2057" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_NI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.37320264435865075" "computed normalized entropy=0.13460440106571822" "computed mass accuracy=3.3801221680098648" "computed mass error=-9.370251880227443E-4" "SPLASH=splash10-004i-0090000000-c39c79cedcd0ac4a32e9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=278.2245802" "pubchem=5280934" "SMILES=CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O" "InChI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" "computed SMILES=O=C(O)CCCCCCCC=CCC=CCC=CCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=119: Linolenic acid" "retention time=3.9678975" "curatr spec id=spec346972" "scan number=2230" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_NI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.9544547106413293" "computed normalized entropy=0.3721144465736852" "computed mass accuracy=3.3898459629709845" "computed mass error=-9.397207739993974E-4" "SPLASH=splash10-004i-1090000000-2b7e92aa694e7190f628" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=338.31848058" "pubchem=5281116" "SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-" "computed SMILES=O=C(O)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=117: ERUCIC ACID" "retention time=7.6212758" "curatr spec id=spec347848" "scan number=4350" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_NI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.4774367339843668" "computed normalized entropy=0.20734813902732124" "computed mass accuracy=3.4249284428886284" "computed mass error=-0.0011552627819924055" "SPLASH=splash10-000i-0009000000-0600b88fc1c06750c392" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=282.25588033" "pubchem=5281125" "SMILES=CCCCCCCCCCC/C=C\CCCCC(=O)O" "InChI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" "computed SMILES=O=C(O)CCCCC=CCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=123: Petroselinic acid 1" "retention time=5.0885548" "curatr spec id=spec347268" "scan number=2926" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_NI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=30.0" "author=Prasad Phapale" "computed spectral entropy=0.09659026231952098" "computed normalized entropy=0.04194861793095554" "computed mass accuracy=2.4009882785491357" "computed mass error=-6.752729810273195E-4" "SPLASH=splash10-001i-0090000000-d39e371c74512a45e5b7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=481.449506389973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=201: Lactosyl(Ã) C12 Ceramide" "retention time=16.401069" "curatr spec id=spec8380" "scan number=6177" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.9483588654115607" "computed normalized entropy=0.5180152093694926" "computed mass accuracy=2.375889157101773" "computed mass error=-0.0011462610870012213" "SPLASH=splash10-03di-3090000000-568e7533e96320703df5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=481.449506389973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=201: Lactosyl(Ã) C12 Ceramide" "retention time=16.428794" "curatr spec id=spec8388" "scan number=6189" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.9438439454192997" "computed normalized entropy=0.49946909068822715" "computed mass accuracy=2.312545972515246" "computed mass error=-0.0011157008819964176" "SPLASH=splash10-03di-2090000000-bd3cbde65f2aba7a25f2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=481.449506389973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=201: Lactosyl(Ã) C12 Ceramide" "retention time=16.437052" "curatr spec id=spec8391" "scan number=6193" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.9054755518623487" "computed normalized entropy=0.49490974086708367" "computed mass accuracy=2.134114023710384" "computed mass error=-0.0010296155629703208" "SPLASH=splash10-03di-2090000000-dd6158c2e25fba8c22b2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=481.449506389973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=201: Lactosyl(Ã) C12 Ceramide" "retention time=16.48822" "curatr spec id=spec8407" "scan number=6216" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.9170293068412685" "computed normalized entropy=0.5035984440419711" "computed mass accuracy=1.7108994967037916" "computed mass error=-8.254336340201007E-4" "SPLASH=splash10-03di-3090000000-9c762426902846513990" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=481.449506389973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=201: Lactosyl(Ã) C12 Ceramide" "retention time=16.495152" "curatr spec id=spec8409" "scan number=6219" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.8815844708206413" "computed normalized entropy=0.5002617284227321" "computed mass accuracy=1.7587620462565556" "computed mass error=-8.48525164997227E-4" "SPLASH=splash10-03di-2090000000-531b395e6f1034220e93" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=561.415837279973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COP(=O)(O)O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=203: Glucosyl(Ã) C12 Ceramide" "retention time=14.834827" "curatr spec id=spec7769" "scan number=5374" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.929467134958536" "computed normalized entropy=0.5011410819942476" "computed mass accuracy=1.9245707116562971" "computed mass error=-0.001082420945067497" "SPLASH=splash10-03di-3090000000-aaf264989d9d89c0ff3d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=561.415837279973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COP(=O)(O)O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=203: Glucosyl(Ã) C12 Ceramide" "retention time=14.885731" "curatr spec id=spec7791" "scan number=5401" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.919611012473961" "computed normalized entropy=0.4958696298810289" "computed mass accuracy=1.1342087053580252" "computed mass error=-6.379044540381074E-4" "SPLASH=splash10-03di-3090000000-43eed3621ea3a82ce2b4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=561.415837279973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COP(=O)(O)O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=203: Glucosyl(Ã) C12 Ceramide" "retention time=14.990216" "curatr spec id=spec7837" "scan number=5457" "column=Ascentis C18 (10cmx 2.1mm; 2.7uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)" "normalized collion energy=40.0" "author=Prasad Phapale" "computed spectral entropy=1.8777420056598524" "computed normalized entropy=0.4932777756646213" "computed mass accuracy=1.4758177697680972" "computed mass error=-8.300327820052189E-4" "SPLASH=splash10-03di-3090000000-40f0fa1259a5948ffad1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=517.47545875" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCC" "computed InChI=InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/i27D2,28D2,29D" "dataset=Lipid_198_pos.mzML" "standard=207: DG(14:0/0:0/14:0) (d5)" "retention time=13.472368" "curatr spec id=spec366508" "scan number=7433" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.2361504057254833" "computed normalized entropy=0.4684060447848242" "computed mass accuracy=2.207162815923454" "computed mass error=0.0011819587830359524" "SPLASH=splash10-0006-0090050000-8a8db6cf1f16cef0f7e5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=517.47545875" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCC" "computed InChI=InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/i27D2,28D2,29D" "dataset=Lipid_198_pos.mzML" "standard=207: DG(14:0/0:0/14:0) (d5)" "retention time=13.512207" "curatr spec id=spec366518" "scan number=7454" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.13921204407649881" "computed normalized entropy=0.051406744239762533" "computed mass accuracy=2.8322708149048426" "computed mass error=0.001530746665935112" "SPLASH=splash10-0006-0000090000-7ecf94fc2581bb172c2a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=517.47545875" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCC" "computed InChI=InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/i27D2,28D2,29D" "dataset=Lipid_198_pos.mzML" "standard=207: DG(14:0/0:0/14:0) (d5)" "retention time=13.517448" "curatr spec id=spec366520" "scan number=7458" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.355298153984556" "computed normalized entropy=0.45240963818729246" "computed mass accuracy=2.295852382393203" "computed mass error=0.0012294530829422001" "SPLASH=splash10-0f6x-0090080000-4a268c9402fbdc3174a7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=545.50675888" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-31(34)30-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/i29D2,30D2,31D" "dataset=Lipid_198_pos.mzML" "standard=208: DG(15:0/0:0/15:0) (d5)" "retention time=14.591966" "curatr spec id=spec366717" "scan number=8063" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.10879570641924081" "computed normalized entropy=0.047249374952642476" "computed mass accuracy=1.6792532553234185" "computed mass error=9.546503229103109E-4" "SPLASH=splash10-014i-0000090000-731b46ac66443c22ada4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=573.53805901" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/i31D2,32D2,33D" "dataset=Lipid_198_pos.mzML" "standard=209: DG(16:0/0:0/16:0) (d5)" "retention time=15.381512" "curatr spec id=spec366842" "scan number=8498" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.17810488262205246" "computed normalized entropy=0.05850010511179955" "computed mass accuracy=3.341302344216296" "computed mass error=0.001993184648881652" "SPLASH=splash10-0002-0000090000-d44d08855c4c16be77f7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=573.53805901" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/i31D2,32D2,33D" "dataset=Lipid_198_pos.mzML" "standard=209: DG(16:0/0:0/16:0) (d5)" "retention time=15.386937" "curatr spec id=spec366845" "scan number=8502" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.0635177796691708" "computed normalized entropy=0.42799103932532223" "computed mass accuracy=1.9562173954110758" "computed mass error=0.0011572454700399248" "SPLASH=splash10-066r-0009050000-2d17f404e1ac52200f0c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=573.53805901" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/i31D2,32D2,33D" "dataset=Lipid_198_pos.mzML" "standard=209: DG(16:0/0:0/16:0) (d5)" "retention time=15.436158" "curatr spec id=spec366862" "scan number=8528" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.8687190077247771" "computed normalized entropy=0.41776553479017237" "computed mass accuracy=2.118220845942849" "computed mass error=0.0012635791898674142" "SPLASH=splash10-0002-2000090000-2658fd674d581213dd1f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=669.53805901" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=214: DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)" "retention time=13.916139" "curatr spec id=spec366612" "scan number=7677" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.6345279892658144" "computed normalized entropy=0.8018639182120484" "computed mass accuracy=2.413966646570299" "computed mass error=0.0016597795969346407" "SPLASH=splash10-014i-3965001000-fd5e033446cedeb6eeb1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=669.53805901" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=214: DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)" "retention time=13.927925" "curatr spec id=spec366621" "scan number=7684" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.12335405238432665" "computed normalized entropy=0.05144263545770749" "computed mass accuracy=1.4137362054940914" "computed mass error=9.790522689172576E-4" "SPLASH=splash10-0006-0000009000-d4bfc734e030c57a981d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=669.53805901" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=214: DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)" "retention time=13.968979" "curatr spec id=spec366642" "scan number=7707" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.600539707655806" "computed normalized entropy=0.8083203819073946" "computed mass accuracy=2.621738576017189" "computed mass error=0.0018026384528866402" "SPLASH=splash10-014i-3965001000-b700ed908bf062bdefe6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=669.53805901" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=214: DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)" "retention time=13.970237" "curatr spec id=spec366645" "scan number=7708" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.1754605019295134" "computed normalized entropy=0.06648605165204705" "computed mass accuracy=1.8619816671793357" "computed mass error=0.0012894754947865295" "SPLASH=splash10-0006-0000009000-5f8bf4f80eb5769ad463" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=665.50675888" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC" "computed InChI=InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=215: DG(20:5/0:0/20:5) (d5)" "retention time=12.519618" "curatr spec id=spec366401" "scan number=6909" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.8362983315341133" "computed normalized entropy=0.8463792879404093" "computed mass accuracy=1.9025049871570108" "computed mass error=0.0013004418400441864" "SPLASH=splash10-03di-2932000000-8a7c2dc1b3c57dbed769" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=665.50675888" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC" "computed InChI=InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=215: DG(20:5/0:0/20:5) (d5)" "retention time=12.531403" "curatr spec id=spec366411" "scan number=6916" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.12795033428689612" "computed normalized entropy=0.05149100240760038" "computed mass accuracy=1.331870146373803" "computed mass error=9.169884588118293E-4" "SPLASH=splash10-000i-0000009000-6dcd3f71539529952743" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=665.50675888" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC" "computed InChI=InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=215: DG(20:5/0:0/20:5) (d5)" "retention time=12.54077" "curatr spec id=spec366417" "scan number=6921" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=3.8745646111648493" "computed normalized entropy=0.8395370385293273" "computed mass accuracy=2.013794966059019" "computed mass error=0.0013765133548986341" "SPLASH=splash10-03di-2942000000-99928a6dd9e0242d42e9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=665.50675888" "pubchem=" "SMILES=[2H]C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(C(O)(C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([2H])[2H])[2H])[2H]" "computed SMILES=[H]C(O)(C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)C([H])([H])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC" "computed InChI=InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/i39D2,40D2,41D" "dataset=Lipid_198_pos.mzML" "standard=215: DG(20:5/0:0/20:5) (d5)" "retention time=12.584359" "curatr spec id=spec366451" "scan number=6946" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.15459364057065586" "computed normalized entropy=0.053485729006424086" "computed mass accuracy=1.7464798157245442" "computed mass error=0.0012024464268733936" "SPLASH=splash10-000i-0000009000-abf77246db356c2aad04" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1246.80007638" "pubchem=" "SMILES=CCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC)O" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCC=CCCCC)COC(=O)CCCCCCCC=CCCCC)CCCCCCCC=CCCCC" "computed InChI=InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=216: CL(1&#39;-[14:1/14:1],3&#39;-[14:1/15:1])[rac]" "retention time=15.782503" "curatr spec id=spec367608" "scan number=8708" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.0849155616930917" "computed normalized entropy=0.29410436832875225" "computed mass accuracy=3.209035154191295" "computed mass error=0.004058909470131766" "SPLASH=splash10-052f-0000980000-febdeb70a0799deb5fbb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1246.80007638" "pubchem=" "SMILES=CCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC)O" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCC=CCCCC)COC(=O)CCCCCCCC=CCCCC)CCCCCCCC=CCCCC" "computed InChI=InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=216: CL(1&#39;-[14:1/14:1],3&#39;-[14:1/15:1])[rac]" "retention time=15.783745" "curatr spec id=spec367609" "scan number=8709" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.3185659747003322" "computed normalized entropy=0.33705475986995725" "computed mass accuracy=1.9554614302551168" "computed mass error=0.0024400439199325774" "SPLASH=splash10-052f-0000980000-d29056b9610c089e7772" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1246.80007638" "pubchem=" "SMILES=CCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC)O" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCC=CCCCC)COC(=O)CCCCCCCC=CCCCC)CCCCCCCC=CCCCC" "computed InChI=InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=216: CL(1&#39;-[14:1/14:1],3&#39;-[14:1/15:1])[rac]" "retention time=15.817859" "curatr spec id=spec367619" "scan number=8729" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.1412798912551385" "computed normalized entropy=0.5057217830799022" "computed mass accuracy=0.9534678484391229" "computed mass error=0.001210704420145703" "SPLASH=splash10-01di-0050330900-44004f66d87f933c9345" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1246.80007638" "pubchem=" "SMILES=CCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC)O" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCC=CCCCC)COC(=O)CCCCCCCC=CCCCC)CCCCCCCC=CCCCC" "computed InChI=InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=216: CL(1&#39;-[14:1/14:1],3&#39;-[14:1/15:1])[rac]" "retention time=15.848067" "curatr spec id=spec367627" "scan number=8745" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.125270652474601" "computed normalized entropy=0.5091215824179471" "computed mass accuracy=2.440822505619211" "computed mass error=0.0030993378502444102" "SPLASH=splash10-01di-0050330900-37efacb142833d155b8f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1246.80007638" "pubchem=" "SMILES=CCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC)O" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCC=CCCCC)COC(=O)CCCCCCCC=CCCCC)CCCCCCCC=CCCCC" "computed InChI=InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=216: CL(1&#39;-[14:1/14:1],3&#39;-[14:1/15:1])[rac]" "retention time=15.849311" "curatr spec id=spec367628" "scan number=8746" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.3239205300981272" "computed normalized entropy=0.3401802829233546" "computed mass accuracy=0.48298450897266054" "computed mass error=-6.02671329943405E-4" "SPLASH=splash10-052f-0100980000-7bb19350a7947826aceb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1308.90962683" "pubchem=" "SMILES=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=217: CL(1&#39;-[15:0/15:0],3&#39;-[15:0/16:1(9Z)])[rac]" "retention time=17.412967" "curatr spec id=spec367715" "scan number=9597" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.183085106804855" "computed normalized entropy=0.5025743316728125" "computed mass accuracy=0.8490032896618591" "computed mass error=0.0011307874601698131" "SPLASH=splash10-05fs-0043090660-f0e8e089ca9ea3962244" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1308.90962683" "pubchem=" "SMILES=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=217: CL(1&#39;-[15:0/15:0],3&#39;-[15:0/16:1(9Z)])[rac]" "retention time=17.446189" "curatr spec id=spec367725" "scan number=9616" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=2.175084274514057" "computed normalized entropy=0.5191559707046471" "computed mass accuracy=1.5046677108105422" "computed mass error=0.002004068200221809" "SPLASH=splash10-05fs-0043090660-6449fcd7e963bbf7d2cd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1308.90962683" "pubchem=" "SMILES=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=217: CL(1&#39;-[15:0/15:0],3&#39;-[15:0/16:1(9Z)])[rac]" "retention time=17.464873" "curatr spec id=spec367729" "scan number=9626" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9833386120730422" "computed normalized entropy=0.28635476882054167" "computed mass accuracy=3.3413285384612097" "computed mass error=0.004433768830040208" "SPLASH=splash10-00dr-0000090000-b3c4084d04f553052612" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1308.90962683" "pubchem=" "SMILES=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=217: CL(1&#39;-[15:0/15:0],3&#39;-[15:0/16:1(9Z)])[rac]" "retention time=17.466116" "curatr spec id=spec367730" "scan number=9627" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1786974922133096" "computed normalized entropy=0.2928185119641171" "computed mass accuracy=1.8886483742112128" "computed mass error=0.0024739770999531174" "SPLASH=splash10-00dr-0000090000-dea731d78f257c4ddf67" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1308.90962683" "pubchem=" "SMILES=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=217: CL(1&#39;-[15:0/15:0],3&#39;-[15:0/16:1(9Z)])[rac]" "retention time=17.507398" "curatr spec id=spec367741" "scan number=9650" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.4582290659296622" "computed normalized entropy=0.4008782203084224" "computed mass accuracy=3.673989092829476" "computed mass error=0.004875193670159206" "SPLASH=splash10-00dr-0001090000-9e3085dcfb913c3bfab7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=1308.90962683" "pubchem=" "SMILES=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1" "dataset=Lipid_199_pos.mzML" "standard=217: CL(1&#39;-[15:0/15:0],3&#39;-[15:0/16:1(9Z)])[rac]" "retention time=17.508639" "curatr spec id=spec367742" "scan number=9651" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.1456320472781063" "computed normalized entropy=0.2871989543966322" "computed mass accuracy=2.245263712403955" "computed mass error=0.002941115490102675" "SPLASH=splash10-00dr-0000090000-5c6e89b63c710bcc8ec6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=753.68947427" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC" "computed SMILES=[H]C(OC(=O)CCCCCCCC=CCCCCCC)(C([H])([H])OC(=O)CCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCC" "computed InChI=InChI=1S/C47H88O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h19,22,44H,4-18,20-21,23-43H2,1-3H3/b22-19-/i42D2,43D2,44D" "dataset=Lipid_200_pos.mzML" "standard=220: TG(14:0/16:1/14:0) (d5)" "retention time=18.198188" "curatr spec id=spec367492" "scan number=10023" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=1.9467879499620717" "computed normalized entropy=0.46636495947601503" "computed mass accuracy=2.2688889734598003" "computed mass error=-0.0017509505070165687" "SPLASH=splash10-00di-2102000900-56d88e39c5ccac249bdc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=977.93987529" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=[H]C(OC(=O)CCCCCCCC=CCCCCCCCC)(C([H])([H])OC(=O)CCCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-26,48H,4-24,27-47H2,1-3H3/b26-25-/i46D2,47D2,48D" "dataset=Lipid_200_pos.mzML" "standard=225: TG(20:0/20:1/20:0) (d5)" "retention time=18.884429" "curatr spec id=spec367544" "scan number=10396" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.558930059009397" "computed normalized entropy=0.18982565540129753" "computed mass accuracy=168032.71451852273" "computed mass error=168.18904098273003" "SPLASH=splash10-0udi-9000001000-ddc512d13c31ceaeea13" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=977.93987529" "pubchem=" "SMILES=[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC" "computed SMILES=[H]C(OC(=O)CCCCCCCC=CCCCCCCCC)(C([H])([H])OC(=O)CCCCCCCCCCCCCC)C([H])([H])OC(=O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-26,48H,4-24,27-47H2,1-3H3/b26-25-/i46D2,47D2,48D" "dataset=Lipid_200_pos.mzML" "standard=225: TG(20:0/20:1/20:0) (d5)" "retention time=18.892788" "curatr spec id=spec367545" "scan number=10400" "column=Kinetex C18 (100x 2.1mm; 2.6uM)" "method id=LIP_AI" "mobile phase=10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)" "normalized collion energy=20.0" "author=Prasad Phapale" "computed spectral entropy=0.9783032930991762" "computed normalized entropy=0.2709292531058338" "computed mass accuracy=168870.04822148796" "computed mass error=168.19059899415106" "SPLASH=splash10-014i-0000009000-4039d506af9a2a102ece" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CCCN=C(O)C" "computed InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "retention time=2.301283" "scan number=368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7487006872981268" "computed normalized entropy=0.360048922891722" "computed mass accuracy=1.158343658675473" "computed mass error=-1.6921200000297176E-4" "SPLASH=splash10-000i-9000000000-f18560c64da073c82681" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=1371" "retention time=7.616333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2662226868425095" "computed normalized entropy=0.41590190670079025" "computed mass accuracy=1.1989781234865806" "computed mass error=-3.957340000511067E-4" "SPLASH=splash10-0019-0906000000-f29bdc64b7fecc93c350" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=1627" "retention time=8.884117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5358952809713201" "computed normalized entropy=0.20306314491828298" "computed mass accuracy=1.0354756227593624" "computed mass error=-3.6041800001385127E-4" "SPLASH=splash10-000i-0900000000-b48094a91697479b89aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2" "computed InChI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1" "isotope=M + 0" "retention time=1.062683" "scan number=101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2127893821788085" "computed normalized entropy=0.7587880415125275" "computed mass accuracy=2.654965904087529" "computed mass error=-0.0011503799999559305" "SPLASH=splash10-001i-9642500000-25439c890efb2782bbe0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCC(=O)C" "computed InChI=InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)" "retention time=1.2388" "isotope=M + 2" "scan number=150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8069400562072397" "computed normalized entropy=0.3880561391282821" "computed mass accuracy=20.06379655930637" "computed mass error=0.0026298200000383076" "SPLASH=splash10-001i-0900000000-8bdf8beff6e2ef5cce93" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1C(O)=NC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)" "isotope=M + 0" "retention time=2.019083" "scan number=298" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5391665314084364" "computed normalized entropy=0.25928429369208494" "computed mass accuracy=0.09969515611553222" "computed mass error=-1.914800000690775E-5" "SPLASH=splash10-0002-0900000000-b855539fbe2bd0215d02" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC(=CC1)C2NC(C)C(NC2)C" "computed InChI=InChI=1S/C12H18N2/c1-9-10(2)14-12(8-13-9)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3" "isotope=M + 0" "scan number=382" "retention time=2.60795" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.28562767989138876" "computed normalized entropy=0.11911599440206497" "computed mass accuracy=1.4364125259275378" "computed mass error=-2.7457599998115256E-4" "SPLASH=splash10-0006-0900000000-e2293619e5c6b6dba837" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1CCCCC1O" "computed InChI=InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+" "isotope=M + 0" "scan number=855" "retention time=4.87655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4999977629187407" "computed normalized entropy=0.2404480976728143" "computed mass accuracy=50.43873217008392" "computed mass error=-0.005905624000007492" "SPLASH=splash10-014i-1900000000-fe537ca8b7adba057f38" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=O)CCCC1" "computed InChI=InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2" "isotope=M + 0" "scan number=1048" "retention time=5.772267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8124674236156872" "computed normalized entropy=0.3269609438587976" "computed mass accuracy=52.23615659103111" "computed mass error=-0.005905496000011112" "SPLASH=splash10-03di-2900000000-8a62b2f7a842edd947fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" "isotope=M + 0" "scan number=255" "retention time=1.827733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9236711502685464" "computed normalized entropy=0.30338786103978665" "computed mass accuracy=0.1602216386172256" "computed mass error=3.382000005558439E-5" "SPLASH=splash10-03di-0290000000-0a7f3b1d70954c854113" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CC(=O)CCC1" "computed InChI=InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" "retention time=1.473133" "isotope=M + 0" "scan number=198" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7429253450411413" "computed normalized entropy=0.2989751526901519" "computed mass accuracy=1.7203623919040678" "computed mass error=1.9450399999243473E-4" "SPLASH=splash10-03di-1900000000-f9ee03e230292f2a1855" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1CCC(C(=O)O)CC1" "computed InChI=InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)" "isotope=M + 0" "scan number=202" "retention time=1.560217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.45112419418685024" "computed normalized entropy=0.19592074818840008" "computed mass accuracy=13.490202422629933" "computed mass error=-0.0023348640000051546" "SPLASH=splash10-00di-0900000000-28673b81d2024b98fac3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC(=O)CC1" "computed InChI=InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" "isotope=M + 0" "retention time=1.1517" "scan number=128" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.109069529944303" "computed normalized entropy=0.8222655639609173" "computed mass accuracy=1.7203623919040678" "computed mass error=1.9450399999243473E-4" "SPLASH=splash10-03xr-9300000000-59fcaaefca914de13451" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=C(O)N1C)N=C(O)N2C" "computed InChI=InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)" "isotope=M + 0" "scan number=678" "retention time=4.090533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0641611179116137" "computed normalized entropy=0.3681744796337867" "computed mass accuracy=0.4256623384347899" "computed mass error=8.388400004832874E-5" "SPLASH=splash10-0002-0900000000-d2a5bbf4cfa0a33171c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1C=NC=C1)C" "computed InChI=InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" "isotope=M + 0" "scan number=167" "retention time=1.368133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8843172351486354" "computed normalized entropy=0.368788931351713" "computed mass accuracy=2.8020919251054592" "computed mass error=3.111879999977418E-4" "SPLASH=splash10-03di-3900000000-d9d24655d96f61142133" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CN(C1)CC=2C=CC=CC2" "computed InChI=InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2" "isotope=M + 0" "scan number=209" "retention time=1.632483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6555936683623125" "computed normalized entropy=0.31527391139483735" "computed mass accuracy=1.0957216443686375" "computed mass error=-1.7431999998507308E-4" "SPLASH=splash10-0006-9300000000-80c7179f96445d1f8ecb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=1332" "retention time=7.272133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3617246082194485" "computed normalized entropy=0.1508508784027552" "computed mass accuracy=1.701266698639938" "computed mass error=-4.799600000069404E-4" "SPLASH=splash10-0udi-0900000000-e169feb33ad621377cbf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2N=CN(C2NC(=N)N1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=5.658267" "scan number=544" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1897722240204886" "computed normalized entropy=0.07636996103522803" "computed mass accuracy=1.9944719135646878" "computed mass error=-5.945800000404233E-4" "SPLASH=splash10-014i-0900000000-87d7ba28d5ce8bf59c09" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C1=CC=C[N+](=C1)C" "computed InChI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1" "isotope=M + 0" "retention time=6.166283" "scan number=1084" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6433030265325635" "computed normalized entropy=0.2508053520281678" "computed mass accuracy=2.9856965796036268" "computed mass error=4.092518187235328E-4" "SPLASH=splash10-000i-1900000000-16f76974b41f0a2444dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1" "isotope=M + 0" "retention time=4.985567" "scan number=894" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.357196158146474" "computed normalized entropy=0.6630001106442988" "computed mass accuracy=0.6259082184902002" "computed mass error=-1.621679999175285E-4" "SPLASH=splash10-0079-0930000000-76a9120d761631038bee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C" "computed InChI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1" "isotope=M + 0" "scan number=1148" "retention time=6.3788" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.372596157797495" "computed normalized entropy=0.4264209719409406" "computed mass accuracy=0.9296042308801366" "computed mass error=-2.03687999999147E-4" "SPLASH=splash10-0udi-0590000000-abb56d96ade232dda57c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2CC3C4CCC5=CC(O)=CC=C5C4CCC3(C)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1" "isotope=M + 0" "scan number=703" "retention time=6.493533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.050869790127135" "computed normalized entropy=0.7421462907718427" "computed mass accuracy=0.663362650452189" "computed mass error=-3.0860399999710353E-4" "SPLASH=splash10-0k9x-2940000000-2295190f01bcb0321a6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)CC3" "computed InChI=InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1" "isotope=M + 0" "retention time=3.440333" "scan number=529" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0" "computed normalized entropy=NaN" "computed mass accuracy=1.3338118977313547" "computed mass error=-3.1624399994711894E-4" "SPLASH=splash10-001i-9000000000-bb0c30ca93bc09e73ee6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "computed InChI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" "isotope=M + 0" "retention time=8.62615" "scan number=1583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5599324203758915" "computed normalized entropy=0.23350995630532442" "computed mass accuracy=0.4390510223091779" "computed mass error=-1.4579799994862697E-4" "SPLASH=splash10-000i-1900000000-3d070b6419cb3ad4edfc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "scan number=1033" "retention time=5.867533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0236645617085485" "computed normalized entropy=0.3362315708449847" "computed mass accuracy=1.2358569313747982" "computed mass error=-2.818959999899562E-4" "SPLASH=splash10-03di-0900000000-de836a42339c7f62991e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1CC(OC1CO)N2C=NC=3C(O)=NC(=N)NC32" "computed InChI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" "isotope=M + 0" "scan number=1101" "retention time=9.43305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8164092992608991" "computed normalized entropy=0.26815676874149713" "computed mass accuracy=0.17357987749116777" "computed mass error=-6.041800003231401E-5" "SPLASH=splash10-0udi-0900000000-855d09ad0098e606888a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O" "computed InChI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" "isotope=M + 0" "retention time=9.253134" "scan number=1701" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.523898213076999" "computed normalized entropy=0.21083215062493207" "computed mass accuracy=0.4608782941119693" "computed mass error=-1.6041800000721196E-4" "SPLASH=splash10-0udi-1900000000-c9d69aeaffd066f881c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1" "isotope=M + 0" "retention time=6.3972" "scan number=1150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1265095382189632" "computed normalized entropy=0.3825888551909722" "computed mass accuracy=1.2304791018641468" "computed mass error=-3.2989599998245467E-4" "SPLASH=splash10-0udi-0900000000-241bee0bb6261db4b744" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "retention time=4.93095" "scan number=882" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2888237474935297" "computed normalized entropy=0.10194211039541076" "computed mass accuracy=1.0901067820802337" "computed mass error=-2.966439999454451E-4" "SPLASH=splash10-004i-0900000000-cfc025aacea6add16b65" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2OC)C" "computed InChI=InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "retention time=1.747817" "scan number=247" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.616189098183511" "computed normalized entropy=0.502097373777905" "computed mass accuracy=1.1432555203434602" "computed mass error=-3.1223199999885765E-4" "SPLASH=splash10-004i-1900000000-34d9395b4498e0cebee2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(OC)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=2.599517" "scan number=409" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2546898859743802" "computed normalized entropy=0.3947981856043678" "computed mass accuracy=1.701266698639938" "computed mass error=-4.799600000069404E-4" "SPLASH=splash10-000i-1910000000-343f15b3b976c430f2af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=476" "retention time=5.020566" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.33506182285274844" "computed normalized entropy=0.12696269197819823" "computed mass accuracy=1.342770722969506" "computed mass error=-3.4658000004128553E-4" "SPLASH=splash10-03di-0900000000-5ab56a1654b9418e3afd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=5.721283" "scan number=551" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4199370209144232" "computed normalized entropy=0.14821934316926996" "computed mass accuracy=1.9944719135646878" "computed mass error=-5.945800000404233E-4" "SPLASH=splash10-0udi-0900000000-94f3252d32893598431a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=374" "retention time=4.063567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8420208496920657" "computed normalized entropy=0.2649485800559514" "computed mass accuracy=1.7504146895784507" "computed mass error=-4.955479999466661E-4" "SPLASH=splash10-000i-1900000000-d9ba317b9f174543785e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=183" "retention time=2.24455" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8348493306891849" "computed normalized entropy=0.7651916042804885" "computed mass accuracy=1.3978349782992658" "computed mass error=-3.6216799998101123E-4" "SPLASH=splash10-0a4i-4090000000-bdd075d5c0302289fbc0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C)C(O)C" "computed InChI=InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3" "isotope=M + 0" "retention time=3.335817" "scan number=545" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.030097375089122594" "computed normalized entropy=0.04342133378485219" "computed mass accuracy=61.66219427012335" "computed mass error=-0.005615560000009623" "SPLASH=splash10-0006-9000000000-8d7b6bdb9de04c574b17" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)CC2" "computed InChI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1" "isotope=M + 0" "scan number=790" "retention time=4.5395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.28977675034524536" "computed normalized entropy=0.12584844365879627" "computed mass accuracy=0.31718566781300633" "computed mass error=-6.72759999815753E-5" "SPLASH=splash10-03di-0900000000-ebe270911e87602bb099" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)CC2" "computed InChI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m0/s1" "isotope=M + 0" "scan number=237" "retention time=1.730683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6983493091696729" "computed normalized entropy=0.5767989492010017" "computed mass accuracy=0.5497094849949771" "computed mass error=1.1713600000007318E-4" "SPLASH=splash10-03di-3900000000-b5ec7313d43d1919b057" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" "isotope=M + 0" "scan number=1790" "retention time=9.8776" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1519772902996224" "computed normalized entropy=0.5002973804549864" "computed mass accuracy=0.17230534799626396" "computed mass error=-3.292799999599083E-5" "SPLASH=splash10-004i-1900000000-0a7a18f580e96b28d8f3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C(O)=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" "isotope=M + 0" "scan number=196" "retention time=1.527183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.10834111362042886" "computed normalized entropy=0.04930816573687474" "computed mass accuracy=0.3360836357760226" "computed mass error=-5.446399998731977E-5" "SPLASH=splash10-03di-0900000000-44854b774215a33f9fe0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=CC1CCN" "computed InChI=InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2" "scan number=910" "isotope=M + 0" "retention time=5.521983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8891457694059379" "computed normalized entropy=0.4962417024585388" "computed mass accuracy=0.20862495202645973" "computed mass error=2.5680000007355375E-5" "SPLASH=splash10-0a4i-0900000000-a01b55bce1855b3ef2a2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" "isotope=M + 0" "scan number=1682" "retention time=9.47485" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.244576755541121" "computed normalized entropy=0.9032841357370979" "computed mass accuracy=0.03636008607651902" "computed mass error=1.2475999994876474E-5" "SPLASH=splash10-000m-9300000000-eaa2432facfa60ecb784" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(OC)C1N" "computed InChI=InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" "isotope=M + 0" "scan number=148" "retention time=1.274067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4838354416032364" "computed normalized entropy=0.1643217757361059" "computed mass accuracy=1.3039455494781114" "computed mass error=-2.1914799995670364E-4" "SPLASH=splash10-0udi-0900000000-df73e5166702e5a06cf4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=CC1)CN" "computed InChI=InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2" "isotope=M + 0" "scan number=109" "retention time=1.079283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2756315617883223" "computed normalized entropy=0.48336637005695265" "computed mass accuracy=0.07416460121092233" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-014i-1900000000-f78a8ee1fd7919216520" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=SCCN" "computed InChI=InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2" "isotope=M + 0" "retention time=2.048917" "scan number=319" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0756813601324917" "computed normalized entropy=0.5527908678901263" "computed mass accuracy=36.2176820291265" "computed mass error=-0.002826224000003208" "SPLASH=splash10-0fb9-9000000000-7a6a7e112d11c33d546b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)CCN" "computed InChI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" "isotope=M + 0" "scan number=1691" "retention time=9.391" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4466306318238709" "computed normalized entropy=0.5821669928515383" "computed mass accuracy=1.9380362242906872" "computed mass error=2.442540000089366E-4" "SPLASH=splash10-0a6r-1900000000-fed6084a996ef2c65576" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=CC1N" "computed InChI=InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" "isotope=M + 0" "retention time=1.21715" "scan number=139" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9579953349491475" "computed normalized entropy=0.5346673766216407" "computed mass accuracy=1.4551672629400947" "computed mass error=1.601559999926394E-4" "SPLASH=splash10-03di-5900000000-147f8b283fc0edb9c923" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(NC2CCCC2)C=3N=CN(C3N1)C4OC(CO)C(O)C4O" "computed InChI=InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1" "isotope=M + 0" "scan number=174" "retention time=1.473533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0591810786877125" "computed normalized entropy=0.35356333008728835" "computed mass accuracy=1.5070498756350035" "computed mass error=-5.578000000241445E-4" "SPLASH=splash10-0079-0094000000-292df9a1b3633083fb57" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1" "retention time=2.688733" "isotope=M + 0" "scan number=397" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0076652339808352" "computed normalized entropy=0.31706990748816616" "computed mass accuracy=1.845777971270914" "computed mass error=-5.57544000002963E-4" "SPLASH=splash10-00di-0902000000-73fedaef3b5ce0f3bb4d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)CC1O" "computed InChI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "scan number=1635" "retention time=9.157367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6295453138998016" "computed normalized entropy=0.2865184198253525" "computed mass accuracy=0.3649175608513619" "computed mass error=-1.1241799995787005E-4" "SPLASH=splash10-03di-0900000000-b82c8ca394b64e0781a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "retention time=2.961367" "scan number=468" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.343940096058757" "computed normalized entropy=0.7960566045496102" "computed mass accuracy=0.8840324059805326" "computed mass error=2.0251600003007297E-4" "SPLASH=splash10-03di-3900000000-fbf0011caee11970ed69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=CCCC" "computed InChI=InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+" "isotope=M + 0" "retention time=1.391383" "scan number=198" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4201161097683934" "computed normalized entropy=0.5922344173568106" "computed mass accuracy=4.330402024143193" "computed mass error=4.290600000018685E-4" "SPLASH=splash10-0a4j-9000000000-0ddeed2506c86287726d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=CC1)CO" "computed InChI=InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2" "isotope=M + 0" "retention time=4.363717" "scan number=762" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6747878265942129" "computed normalized entropy=0.5794368222768869" "computed mass accuracy=0.7697089441623454" "computed mass error=-1.0549600000331338E-4" "SPLASH=splash10-000i-2900000000-e97fabeb618b7fbb4145" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2" "computed InChI=InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+" "isotope=M + 0" "retention time=1.01425" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1735774583920997" "computed normalized entropy=0.6329602671649971" "computed mass accuracy=0.0249854502497336" "computed mass error=-5.623999982162786E-6" "SPLASH=splash10-00fr-0930000000-d08598acd45987a968bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" "isotope=M + 0" "scan number=203" "retention time=1.5113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2974494578251867" "computed normalized entropy=0.16600970327414377" "computed mass accuracy=1.642094539306623" "computed mass error=-2.398439999922175E-4" "SPLASH=splash10-0002-0900000000-b68bf4d98f4d590daac3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C)C=C1OC" "computed InChI=InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" "isotope=M + 0" "scan number=1758" "retention time=8.708667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.093554063460586" "computed normalized entropy=0.6352116772086122" "computed mass accuracy=25.44652076523188" "computed mass error=0.00384443999999462" "SPLASH=splash10-000i-9800000000-2edd4870d61fb288637a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)" "isotope=M + 0" "retention time=1.256583" "scan number=151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.48015475563895416" "computed normalized entropy=0.34635844240978564" "computed mass accuracy=0.6607209520172797" "computed mass error=-8.990799997832255E-5" "SPLASH=splash10-0006-9100000000-0b1059ed5e73fb014071" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC" "computed InChI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "retention time=5.372817" "scan number=941" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8222358652138337" "computed normalized entropy=0.7913869809885656" "computed mass accuracy=0.6122109014371162" "computed mass error=8.085200002483361E-5" "SPLASH=splash10-002f-9100000000-c471dec2901fd706ead5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=CC=C1" "computed InChI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" "isotope=M + 0" "retention time=2.048917" "scan number=319" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.23206491257037748" "computed normalized entropy=0.11925777389209812" "computed mass accuracy=3.4381900430867174" "computed mass error=3.302199999950517E-4" "SPLASH=splash10-0002-9000000000-e34e51a25640413e7a4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(S)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=5.325333" "scan number=965" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.46141423187306235" "computed normalized entropy=0.15963836852907642" "computed mass accuracy=0.5879037088296656" "computed mass error=-1.5289599997458936E-4" "SPLASH=splash10-004i-0900000000-00d300b63cf606e35986" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C1N=C(O)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1" "retention time=2.477283" "isotope=M + 0" "scan number=395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1085841935940228" "computed normalized entropy=0.37650099099960255" "computed mass accuracy=0.6453995305609742" "computed mass error=-1.6848399997115848E-4" "SPLASH=splash10-004i-0900000000-a706f4bf1d8f86559b4a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1" "computed InChI=InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1" "isotope=M + 0" "retention time=7.285817" "scan number=1322" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4666276630320627" "computed normalized entropy=0.5415806776532899" "computed mass accuracy=1.531896006119328" "computed mass error=-4.811140000242631E-4" "SPLASH=splash10-000i-1903000000-bff94b1d23924dd93bcd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(OC)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-17-8-5(4-14)18-9(7(8)15)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=5.0887" "scan number=484" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.25443603523681585" "computed normalized entropy=0.10239259300083689" "computed mass accuracy=1.342770722969506" "computed mass error=-3.4658000004128553E-4" "SPLASH=splash10-03di-0900000000-ded0493d2afe9982f3f3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(OC)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=5.801317" "scan number=559" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32034784311841935" "computed normalized entropy=0.12489441251013986" "computed mass accuracy=1.9944719135646878" "computed mass error=-5.945800000404233E-4" "SPLASH=splash10-0udi-0900000000-0ea58e4430e213861c5d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"InChI=InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7?,8?,11-/m1/s1" "computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(OC)C3O" "isotope=M + 0" "scan number=396" "retention time=4.270233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0191167248879056" "computed normalized entropy=0.32502586664345284" "computed mass accuracy=1.7504146895784507" "computed mass error=-4.955479999466661E-4" "SPLASH=splash10-000i-1900000000-9d9988df83200f1c9dad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(OC)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-5(4-13)18-9(7(8)15)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=201" "retention time=2.417733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5026776688214853" "computed normalized entropy=0.49356761185348" "computed mass accuracy=1.7837988051068834" "computed mass error=-4.621680000127526E-4" "SPLASH=splash10-03di-4900000000-c94af680c6e27e9c381f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)" "isotope=M + 0" "retention time=2.295783" "scan number=348" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5819285418365148" "computed normalized entropy=0.48553765162439283" "computed mass accuracy=0.2736855190320324" "computed mass error=5.064400002652292E-5" "SPLASH=splash10-0ufr-0900000000-7fa85f982464375ce19d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)" "isotope=M + 0" "retention time=8.312567" "scan number=1525" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.893934276589325" "computed normalized entropy=0.28128355412137673" "computed mass accuracy=1.0913370252199042" "computed mass error=2.1616800000856529E-4" "SPLASH=splash10-0002-0900000000-62861fea499b293a69a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=4.767583" "scan number=833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7569271621172535" "computed normalized entropy=0.25266849404378583" "computed mass accuracy=1.9764605834908435" "computed mass error=-5.298960000459374E-4" "SPLASH=splash10-000i-0910000000-4e2361c843463e667a76" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1C(O)C(OC1CO)N2C=NC=3C(=NC=NC32)N" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=8.875283" "scan number=1603" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.48815243469144776" "computed normalized entropy=0.20357537721894267" "computed mass accuracy=0.7481768758135499" "computed mass error=-2.604179999821099E-4" "SPLASH=splash10-000i-0900000000-372bebe7d3cc0a5eb8bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C4CCC(C(=O)CO)C4(C)CC(O)C3C2(C)CC1" "computed InChI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" "isotope=M + 0" "retention time=1.2527" "scan number=143" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.038370361381956" "computed normalized entropy=0.8195986282474333" "computed mass accuracy=1.1100701483529112" "computed mass error=-3.854400000022906E-4" "SPLASH=splash10-0092-1944000000-85657192a51c9f660d86" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1" "computed InChI=InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1" "isotope=M + 0" "retention time=1.102567" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.773308740034422" "computed normalized entropy=0.6463896881151063" "computed mass accuracy=0.40051836140925556" "computed mass error=-1.2062799993373119E-4" "SPLASH=splash10-0udi-0669000000-f285fb82a198017a3115" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "retention time=7.007583" "scan number=1287" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9863515694666765" "computed normalized entropy=0.5068844365427271" "computed mass accuracy=0.03524551870438832" "computed mass error=-4.655999987335235E-6" "SPLASH=splash10-000i-9000000000-5a698b6db73ff460b8bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)CC" "computed InChI=InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1" "retention time=7.660433" "isotope=M + 0" "scan number=1362" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4787725929128088" "computed normalized entropy=0.5603412159024205" "computed mass accuracy=0.4015179747616354" "computed mass error=8.156400002690134E-5" "SPLASH=splash10-0uei-5790000000-606932d6243c1ce4a063" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C(C=C1)C(C2=CC=C(C#N)C=C2)N3N=CN=C3" "computed InChI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" "isotope=M + 0" "retention time=0.9847167" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.47841371365331453" "computed normalized entropy=0.16551978559378844" "computed mass accuracy=1.8222197057655973" "computed mass error=-5.213520000211247E-4" "SPLASH=splash10-014i-0090000000-c2a90d4f83135715d50e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=7.663733" "scan number=1367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3271919002799346" "computed normalized entropy=0.4900913209584339" "computed mass accuracy=0.361520764276913" "computed mass error=-6.83719999585719E-5" "SPLASH=splash10-01b9-4900000000-85bd24a40018e6c18bfd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(CCC1)C(C(=N)O)CC" "computed InChI=InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1" "isotope=M + 0" "scan number=170" "retention time=1.450817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.756495969388337" "computed normalized entropy=0.5601974835306242" "computed mass accuracy=1.1903740577791877" "computed mass error=-2.03687999999147E-4" "SPLASH=splash10-00b9-2900000000-9b3b7fd92442bce37172" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=C2SCCN2CC1C=3C=CC=CC3" "computed InChI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1" "isotope=M + 0" "scan number=484" "retention time=2.952033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5564776197087159" "computed normalized entropy=0.18575679296218883" "computed mass accuracy=0.4651078876283176" "computed mass error=-9.538400001929404E-5" "SPLASH=splash10-0a4i-0190000000-7f92bdf3f2ab99deaf1c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(CC)C3CCC4(O)C#C)C2CC1" "computed InChI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "scan number=87" "retention time=0.9912834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.055294402425711" "computed normalized entropy=0.7462230781982668" "computed mass accuracy=1.9352037382161056" "computed mass error=-6.061359999876004E-4" "SPLASH=splash10-03di-1948000000-d4d0aba0dd5aeb54c993" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3" "computed InChI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1" "isotope=M + 0" "scan number=427" "retention time=2.901117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5730531954118445" "computed normalized entropy=0.21714314008304947" "computed mass accuracy=0.8899628765802454" "computed mass error=-3.463399999645844E-4" "SPLASH=splash10-0udi-0090000000-15221465fc482991c61f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=[H]C(N)(C(=O)O)C" "computed InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i2D" "retention time=8.052033" "isotope=M + 0" "scan number=1473" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7955944223724908" "computed normalized entropy=0.7241812517289614" "computed mass accuracy=32092.19160021284" "computed mass error=3.019248789999992" "SPLASH=splash10-0006-9000000000-6e7bf40fd62717900f97" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)CC(C)C" "computed InChI=InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)" "isotope=M + 0" "retention time=7.601666" "scan number=1341" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4049960948650488" "computed normalized entropy=0.5188220271150062" "computed mass accuracy=0.40151797490154795" "computed mass error=8.156400005532305E-5" "SPLASH=splash10-001r-4900000000-08b395e38816dfea0c61" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(N)NCCCCN" "computed InChI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)" "isotope=M + 0" "scan number=1594" "retention time=8.85445" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.282470345047722" "computed normalized entropy=0.5836774075240458" "computed mass accuracy=0.933798015578878" "computed mass error=-1.2244799998484268E-4" "SPLASH=splash10-0229-9200000000-22164b5f3517662a43ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" "isotope=M + 0" "scan number=178" "retention time=1.3906" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5080389275054248" "computed normalized entropy=0.18760321625450171" "computed mass accuracy=1.9006942160538087" "computed mass error=-4.8480000000949985E-4" "SPLASH=splash10-0a4i-0090000000-b06a2a027791dc23b139" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(OC)C(OC)=C1" "computed InChI=InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" "isotope=M + 0" "scan number=108" "retention time=1.0755" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.229213346144919" "computed normalized entropy=0.3818765969933774" "computed mass accuracy=0.7770377041090544" "computed mass error=1.2982000004058136E-4" "SPLASH=splash10-000i-0900000000-e6d7cf6e5befb3cf3466" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC=1C=C(O)C=C(O)C1" "computed InChI=InChI=1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)" "isotope=M + 0" "scan number=1500" "retention time=8.184566" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0635885275270691" "computed normalized entropy=0.38360847355242433" "computed mass accuracy=0.35983820534373395" "computed mass error=6.623199999467033E-5" "SPLASH=splash10-014i-0900000000-9530239f0e5ff632ae53" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CN1N=CC=C1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" "isotope=M + 0" "retention time=7.541717" "scan number=1364" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5812581983412552" "computed normalized entropy=0.6363451111840198" "computed mass accuracy=0.33655247706842" "computed mass error=-5.2527999997664665E-5" "SPLASH=splash10-029i-9500000000-353d773f49f9e7c720a4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "retention time=7.423183" "scan number=1353" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3710929554620974" "computed normalized entropy=0.5717901740812962" "computed mass accuracy=0.38011633261898353" "computed mass error=-6.92119999712304E-5" "SPLASH=splash10-00di-0900000000-e4b254a0b4471938d80e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(N)=C1" "computed InChI=InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)" "isotope=M + 0" "scan number=1487" "retention time=8.061784" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.565193226562356" "computed normalized entropy=0.48040112019296954" "computed mass accuracy=86389.17482191043" "computed mass error=-17.02661524399997" "SPLASH=splash10-0002-0900000000-cf4503d0cc520707cb66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OC(=NCCN(C)C)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "computed InChI=InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1" "isotope=M + 0" "scan number=366" "retention time=2.339833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0961100743306993" "computed normalized entropy=0.7149158886162215" "computed mass accuracy=1.106874209833401" "computed mass error=-5.550319999656494E-4" "SPLASH=splash10-001i-2911000000-b0e88951a5d9c4b31be9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1" "computed InChI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" "isotope=M + 0" "scan number=1298" "retention time=7.1316" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6857340026925738" "computed normalized entropy=0.5832239393037735" "computed mass accuracy=0.4483385413542056" "computed mass error=-9.685999998509942E-5" "SPLASH=splash10-00di-0900000000-bf2dde824e27e695905f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)CC2O" "computed InChI=InChI=1S/C9H12N2O5/c12-4-5-3-6(13)8(16-5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "retention time=2.866283" "scan number=459" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1506376787383077" "computed normalized entropy=0.5913107957717941" "computed mass accuracy=0.8840324059805326" "computed mass error=2.0251600003007297E-4" "SPLASH=splash10-03di-3910000000-f763b7623cfd3fb02279" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCNC(=N)N" "computed InChI=InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" "isotope=M + 0" "scan number=1391" "retention time=7.67055" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.784573075659506" "computed normalized entropy=0.6957537272492784" "computed mass accuracy=0.3594272423745502" "computed mass error=4.747200000565499E-5" "SPLASH=splash10-01x3-9600000000-0dfd96d83aa77d84aca1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1N" "computed InChI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "scan number=188" "retention time=1.476983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.26536376685732876" "computed normalized entropy=0.10055248284280943" "computed mass accuracy=0.20068821883480625" "computed mass error=3.0916000042680025E-5" "SPLASH=splash10-000i-0900000000-22a4687f2f0879ced71b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" "isotope=M + 0" "retention time=1.179417" "scan number=132" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1506535994248392" "computed normalized entropy=0.46305707279708364" "computed mass accuracy=1.174927383786235" "computed mass error=1.4456799999607028E-4" "SPLASH=splash10-0002-9300000000-1b5dd484e412fde4ab42" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=C(O)C1N" "computed InChI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)" "isotope=M + 0" "scan number=1313" "retention time=7.35485" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.256918183513245" "computed normalized entropy=0.7413045000255875" "computed mass accuracy=0.36814225962570196" "computed mass error=-8.286399997814442E-5" "SPLASH=splash10-03di-0920000000-29cab9002255ce24694f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "scan number=159" "retention time=1.29935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.057215454369165" "computed normalized entropy=0.5990748747351844" "computed mass accuracy=1.4381553224210013" "computed mass error=-2.201159999799529E-4" "SPLASH=splash10-0a4r-2900000000-1f91181c72681a2f88d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "scan number=1348" "retention time=7.442133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2634697537706783" "computed normalized entropy=0.47875797906780465" "computed mass accuracy=0.7182945201236327" "computed mass error=1.307880000069872E-4" "SPLASH=splash10-01ot-0900000000-731f8bd9f2d2e36741ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCCC1O" "computed InChI=InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" "isotope=M + 0" "retention time=7.743733" "scan number=1423" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8696745213623289" "computed normalized entropy=0.48537459201318545" "computed mass accuracy=0.9021893694592525" "computed mass error=-1.1914799995338399E-4" "SPLASH=splash10-000i-9200000000-97c0355e8acb22bd705e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCC(O)CC(=O)O" "computed InChI=InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)" "isotope=M + 0" "retention time=2.54945" "scan number=404" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6820227195777893" "computed normalized entropy=0.7270562112260748" "computed mass accuracy=0.4548868987603329" "computed mass error=-9.967599996230092E-5" "SPLASH=splash10-00kr-2910000000-d2a3ecba40986ae87ebf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" "isotope=M + 0" "scan number=160" "retention time=1.329383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4939875935408472" "computed normalized entropy=0.21453608600345636" "computed mass accuracy=1.1616262584931014" "computed mass error=-2.0452799998338378E-4" "SPLASH=splash10-001i-0900000000-a9c3d579b3f8175cdb68" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" "isotope=M + 0" "retention time=8.023833" "scan number=1441" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0825292354928018" "computed normalized entropy=0.3363066158468933" "computed mass accuracy=9.395005650102291" "computed mass error=0.0014757440000039423" "SPLASH=splash10-000i-0900000000-e2f8c6a121704af395e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)" "isotope=M + 0" "retention time=1.275483" "scan number=169" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1215045446112921" "computed normalized entropy=0.42496407032385064" "computed mass accuracy=0.28719601947911283" "computed mass error=-5.4591999997910534E-5" "SPLASH=splash10-001i-0900000000-136ed1cd5dae55aee4b7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=C(C)C" "computed InChI=InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=475" "retention time=2.953083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0452980633420603" "computed normalized entropy=0.6205701757992818" "computed mass accuracy=0.19476066732582717" "computed mass error=3.078800000366755E-5" "SPLASH=splash10-0005-9600000000-77fc9a5b21e2859f6db3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=CC(=N)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=683" "retention time=6.991034" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1626816001222926" "computed normalized entropy=0.07823331258010431" "computed mass accuracy=1.7302059603583906" "computed mass error=-4.465800000161835E-4" "SPLASH=splash10-004i-0900000000-c3982b102d2f167adda1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "computed InChI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" "isotope=M + 0" "retention time=9.408733" "scan number=1725" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6982695804329186" "computed normalized entropy=0.5875609515604492" "computed mass accuracy=1.1910716658008345" "computed mass error=-2.0259199999372868E-4" "SPLASH=splash10-00di-2900000000-85ed40489569398c18c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=2C=CC=CC2C1C" "computed InChI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" "isotope=M + 0" "retention time=1.072817" "scan number=110" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.280213860643262" "computed normalized entropy=0.47274376971379595" "computed mass accuracy=0.06815432933963578" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-0002-0900000000-8b557ed452d80727fe00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S(C)CCCN" "computed InChI=InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3" "isotope=M + 0" "scan number=919" "retention time=5.159917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6933324347893561" "computed normalized entropy=0.5001336326790373" "computed mass accuracy=2.862745689582206" "computed mass error=3.0364799999915704E-4" "SPLASH=splash10-000i-9000000000-e42c9dc9e074b74183d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O" "computed InChI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" "isotope=M + 0" "scan number=1220" "retention time=6.87715" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.386186379678919" "computed normalized entropy=0.4159967899467355" "computed mass accuracy=0.6492382612906091" "computed mass error=-1.4741999996203958E-4" "SPLASH=splash10-001i-0910000000-f7d900cf5d36f064fed3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCP(=O)(O)O" "computed InChI=InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)" "isotope=M + 0" "scan number=1550" "retention time=8.5907" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2329047904931938" "computed normalized entropy=0.4265557837413264" "computed mass accuracy=0.09061327509765439" "computed mass error=1.4046000018197446E-5" "SPLASH=splash10-000i-0900000000-4ac02dd01ddf6e5c0102" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC=1C=NC=CC1" "computed InChI=InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2" "isotope=M + 0" "retention time=1.410767" "scan number=162" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32912748525587265" "computed normalized entropy=0.18368954701139148" "computed mass accuracy=1.4551672629400947" "computed mass error=1.601559999926394E-4" "SPLASH=splash10-03di-0900000000-4f64e9396dfd2f29a18a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCNC(=N)O" "computed InChI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)" "scan number=1004" "isotope=M + 0" "retention time=5.570183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7113436768225747" "computed normalized entropy=0.6484677909865896" "computed mass accuracy=0.511916741714374" "computed mass error=-6.811599999423379E-5" "SPLASH=splash10-001i-1900000000-9122d85864354ffdc580" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" "isotope=M + 0" "scan number=97" "retention time=1.26575" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2908441456226056" "computed normalized entropy=0.383347413116296" "computed mass accuracy=0.366782262117395" "computed mass error=-9.94199999695411E-5" "SPLASH=splash10-00di-0190000000-d6b0430dfcd650b2fe94" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(N)C=C1" "computed InChI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)" "isotope=M + 0" "retention time=7.34195" "scan number=1288" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6797770075959586" "computed normalized entropy=0.3269036392563429" "computed mass accuracy=0.39450972031648107" "computed mass error=-5.446399998731977E-5" "SPLASH=splash10-000i-0900000000-58b582180be955372b8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1CCC(CN)CC1" "computed InChI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)" "isotope=M + 0" "scan number=1235" "retention time=6.9468" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.028311638898114" "computed normalized entropy=0.3432588579346495" "computed mass accuracy=0.2863691329949358" "computed mass error=4.5280000023240063E-5" "SPLASH=splash10-0002-9200000000-f95475b38f41b72c843e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCNC(=N)N" "computed InChI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" "isotope=M + 0" "retention time=7.608333" "scan number=1387" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7430189220932206" "computed normalized entropy=0.7014424152480441" "computed mass accuracy=1.3867407020616345" "computed mass error=-2.0259199999372868E-4" "SPLASH=splash10-000j-9700000000-c21e165495fd4bb3fb96" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C)CC(O)(C)C" "computed InChI=InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" "isotope=M + 0" "retention time=4.881467" "scan number=851" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6494589005836566" "computed normalized entropy=0.24609503298601687" "computed mass accuracy=50.43873217008392" "computed mass error=-0.005905624000007492" "SPLASH=splash10-014i-1900000000-045b66faf5775e286447" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(=CC(O)=C1)C" "computed InChI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" "isotope=M + 0" "scan number=197" "retention time=1.469383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0158423811601431" "computed normalized entropy=0.3960477341219305" "computed mass accuracy=0.23573863148497634" "computed mass error=2.994800000521991E-5" "SPLASH=splash10-004i-2900000000-cfd41425b889941bc9bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" "isotope=M + 0" "retention time=1.17675" "scan number=130" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0726769582470843" "computed normalized entropy=0.39610674787730726" "computed mass accuracy=0.36221159724643953" "computed mass error=4.456799999275063E-5" "SPLASH=splash10-0002-9300000000-ae4c9b205fbb5eec6813" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" "retention time=5.862884" "isotope=M + 0" "scan number=1019" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8108234471944542" "computed normalized entropy=0.2460144358350621" "computed mass accuracy=1.3579059954458474" "computed mass error=2.6623200000130964E-4" "SPLASH=splash10-0002-0900000000-c56ed98ee8d65bbeb255" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" "isotope=M + 0" "retention time=2.627867" "scan number=431" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6207187475031988" "computed normalized entropy=0.2588598236731219" "computed mass accuracy=1.0293839316745577" "computed mass error=-1.5446399999063942E-4" "SPLASH=splash10-0udi-0900000000-613afb1e3153125ef4e0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C(O)C" "computed InChI=InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3" "isotope=M + 0" "retention time=8.0268" "scan number=1432" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5379210435331194" "computed normalized entropy=0.6999380306393627" "computed mass accuracy=60.08298158430147" "computed mass error=-0.008355559999984052" "SPLASH=splash10-000i-1900000000-4b165c244755fb6d296f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" "isotope=M + 0" "scan number=138" "retention time=1.222883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0209405574590669" "computed normalized entropy=0.28489888709752975" "computed mass accuracy=26.31952955557398" "computed mass error=0.004765264000013758" "SPLASH=splash10-001i-0900000000-84deb050cd1c255818f8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)" "isotope=M + 0" "scan number=231" "retention time=1.69245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.27447071870502143" "computed normalized entropy=0.10400331801243433" "computed mass accuracy=1.642094539306623" "computed mass error=-2.398439999922175E-4" "SPLASH=splash10-0002-0900000000-9dc6e7c9cb4966b3dc96" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCC=1SC=NC1C" "computed InChI=InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" "isotope=M + 0" "retention time=1.213667" "scan number=138" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8246503924398565" "computed normalized entropy=0.3318637311829044" "computed mass accuracy=0.2713821384889083" "computed mass error=3.909200000862256E-5" "SPLASH=splash10-0006-0900000000-f93c8a475229e2af6621" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C" "computed InChI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" "isotope=M + 0" "retention time=1.216317" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5143885095868855" "computed normalized entropy=0.17796621081064573" "computed mass accuracy=0.11361467012612829" "computed mass error=-2.0115999973313592E-5" "SPLASH=splash10-004i-0900000000-e53c0c5570ac6fb5314a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C" "computed InChI=InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3" "isotope=M + 0" "scan number=106" "retention time=1.0629" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5545139231951981" "computed normalized entropy=0.18510129496229974" "computed mass accuracy=0.8435852372562522" "computed mass error=-1.847999999995409E-4" "SPLASH=splash10-004i-0900000000-513ccc1b3b32d7297885" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=N(=O)C=2C=CC=CC12" "computed InChI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" "isotope=M + 0" "scan number=120" "retention time=1.143817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1276807567678295" "computed normalized entropy=0.5892354266258462" "computed mass accuracy=0.4289456109352757" "computed mass error=8.194800003025193E-5" "SPLASH=splash10-0006-0900000000-513d8ca3b3bbbae533e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "computed InChI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" "isotope=M + 0" "scan number=417" "retention time=2.5782" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1962253997896892" "computed normalized entropy=0.4062659842006086" "computed mass accuracy=1.2700627294051996" "computed mass error=-2.3376799998686693E-4" "SPLASH=splash10-014i-0900000000-f39af8162e86b1970594" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "computed InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "isotope=M + 0" "retention time=4.5784" "scan number=785" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18595228821889725" "computed normalized entropy=0.08463053350892989" "computed mass accuracy=0.8874446438170014" "computed mass error=-1.5446399999063942E-4" "SPLASH=splash10-00di-0900000000-592c2164572df5df0754" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(S)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "scan number=353" "retention time=2.273517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.968367932511224" "computed normalized entropy=0.3180689097615363" "computed mass accuracy=7715.973824542528" "computed mass error=2.0142835159999777" "SPLASH=splash10-004i-0900000000-66a2f30ccefba3011936" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CCC[N+](C)(C)C" "computed InChI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1" "isotope=M + 2" "retention time=7.66005" "scan number=1397" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5718266063699096" "computed normalized entropy=0.7558888167157325" "computed mass accuracy=6820.219410895567" "computed mass error=1.00339340781872" "SPLASH=splash10-000j-9300000000-1f92b994aa228da7795a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC" "computed InChI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=2.52555" "scan number=411" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8634027094320899" "computed normalized entropy=0.31882817721793866" "computed mass accuracy=1.7992172329992515" "computed mass error=-5.363400000533147E-4" "SPLASH=splash10-000i-0900000000-5336c4412d02367ac3b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COC)C(O)C2)C" "computed InChI=InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1" "isotope=M + 0" "retention time=1.464917" "scan number=190" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.280707683841213" "computed normalized entropy=0.5562042800233332" "computed mass accuracy=1.1575148502477806" "computed mass error=-2.9761199994027265E-4" "SPLASH=splash10-004i-2900000000-df31a187ed2c1d3f1120" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)CCN1" "computed InChI=InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)" "isotope=M + 0" "retention time=1.765617" "scan number=243" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8465096098283051" "computed normalized entropy=0.8019289343297594" "computed mass accuracy=2.577720218477975" "computed mass error=2.9656799999600025E-4" "SPLASH=splash10-00xr-9400000000-dbae8b9a41fdaa72fd9d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC=2C=C(C(=CC12)C)C" "computed InChI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" "isotope=M + 0" "retention time=1.8238" "scan number=270" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.25698704987402565" "computed normalized entropy=0.12358464747531385" "computed mass accuracy=1.8649628733453671" "computed mass error=-2.7431999998839274E-4" "SPLASH=splash10-0002-0900000000-526f67a3750c25cd8ea7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C=1N=CNC1N" "computed InChI=InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)" "isotope=M + 0" "scan number=723" "retention time=4.178783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.31405704877913554" "computed normalized entropy=0.195134615851169" "computed mass accuracy=0.4973024873671728" "computed mass error=6.318799999860403E-5" "SPLASH=splash10-03di-0900000000-dbad2f685bd854407151" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(N)=CC=C1O" "computed InChI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "retention time=3.887467" "scan number=614" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9046076614611672" "computed normalized entropy=0.33404390402104833" "computed mass accuracy=0.4484523833243511" "computed mass error=-6.908399996063963E-5" "SPLASH=splash10-0udr-0900000000-38239434125d5571ba34" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCN" "computed InChI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" "isotope=M + 0" "scan number=1393" "retention time=7.63845" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.505433403987884" "computed normalized entropy=0.5869251958556297" "computed mass accuracy=2.07820538332356" "computed mass error=2.454079999978376E-4" "SPLASH=splash10-014i-3900000000-34e88e799081a34215a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CN=C(O)N=C1" "computed InChI=InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)" "isotope=M + 0" "retention time=1.773283" "scan number=230" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3878533500706678" "computed normalized entropy=0.1765196667064763" "computed mass accuracy=2.4607734470538842" "computed mass error=2.830640000013318E-4" "SPLASH=splash10-014i-0900000000-560811b9fa1b78d78e1e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CN=C(O)NC1=N" "computed InChI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" "isotope=M + 0" "retention time=4.6172" "scan number=744" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.36125574509805997" "computed normalized entropy=0.18564872857744222" "computed mass accuracy=0.12279194797166357" "computed mass error=-1.59679999853779E-5" "SPLASH=splash10-001i-0900000000-1c7c80f6436b9a12804e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" "isotope=M + 0" "scan number=247" "retention time=1.775067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.630918368033635" "computed normalized entropy=0.22268650165623263" "computed mass accuracy=0.09969515611553222" "computed mass error=-1.914800000690775E-5" "SPLASH=splash10-0002-0900000000-eca929a2ca33ad296798" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1CO)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=7.539866" "scan number=1397" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7455312124448772" "computed normalized entropy=0.3000238308785089" "computed mass accuracy=0.9529261070425171" "computed mass error=-2.6120000001128574E-4" "SPLASH=splash10-0006-0900000000-ae872c38aa7c70b014b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC(O)=NC=C1CO" "computed InChI=InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)" "isotope=M + 0" "scan number=765" "retention time=6.9049" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.986356582005093" "computed normalized entropy=0.3969390890757381" "computed mass accuracy=0.01734464942548381" "computed mass error=-2.4639999764985987E-6" "SPLASH=splash10-00di-4900000000-f8842b21edac5ad017ed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" "isotope=M + 0" "retention time=7.480433" "scan number=1344" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3432466510190435" "computed normalized entropy=0.46473144755495466" "computed mass accuracy=0.7609686286621119" "computed mass error=-1.682439999513008E-4" "SPLASH=splash10-0w29-0790000000-5465c25d0079925bd2d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(OC)=CC21" "computed InChI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)" "isotope=M + 0" "scan number=105" "retention time=1.3291" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6670681014900096" "computed normalized entropy=0.23078972442477547" "computed mass accuracy=0.6346427358300288" "computed mass error=1.307880000354089E-4" "SPLASH=splash10-03di-0900000000-eed51d35c5631525befa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1" "computed InChI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" "isotope=M + 0" "scan number=107" "retention time=1.074817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6885052040573066" "computed normalized entropy=0.2684283812678088" "computed mass accuracy=1.0814870170515003" "computed mass error=-2.3473600001011619E-4" "SPLASH=splash10-014i-0090000000-b7fa8bb03609be1d6301" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=2NC=C(C2C1)CCN)C" "computed InChI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" "isotope=M + 0" "retention time=4.990867" "scan number=878" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.27729783769625926" "computed normalized entropy=0.12042892075518892" "computed mass accuracy=0.989275195175453" "computed mass error=-1.890679999689837E-4" "SPLASH=splash10-00di-0900000000-87370b3513a4bd6ad329" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCC1=CNC=2C=CC(OC)=CC21" "computed InChI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3" "isotope=M + 0" "retention time=1.1794" "scan number=129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0460548851907285" "computed normalized entropy=0.34918169905408136" "computed mass accuracy=0.5447944787120937" "computed mass error=-1.0465599999065489E-4" "SPLASH=splash10-00di-0900000000-cfda8ce4405c9e9ce5b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(OC)=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=4.716133" "scan number=837" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9211599330486684" "computed normalized entropy=0.2794919683526164" "computed mass accuracy=0.6426616722846918" "computed mass error=-1.767879999761135E-4" "SPLASH=splash10-0006-0900000000-f069562f6aa54c4adb7e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "scan number=294" "retention time=1.98375" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8291261070187544" "computed normalized entropy=0.26443235098523604" "computed mass accuracy=1.5216098345932538" "computed mass error=-4.1854799991369873E-4" "SPLASH=splash10-0006-0900000000-306cbb2694a5134f8f8e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "scan number=620" "retention time=6.390517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.13431394958791798" "computed normalized entropy=0.04959802795873228" "computed mass accuracy=1.342770722749275" "computed mass error=-3.465799999844421E-4" "SPLASH=splash10-004i-0900000000-0406cbb2c4a37aebbbc6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "scan number=387" "retention time=4.188033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8387783117857384" "computed normalized entropy=0.7985712742519232" "computed mass accuracy=1.3978349782992658" "computed mass error=-3.6216799998101123E-4" "SPLASH=splash10-0a4i-4290000000-db68db5c90be8387a34c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=2NC=C(C2C1)CCN)CCCCCCCCC" "computed InChI=InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3" "isotope=M + 0" "retention time=3.4021" "scan number=529" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6139937395482749" "computed normalized entropy=0.22672908327119334" "computed mass accuracy=1.2847135314042657" "computed mass error=-3.895799999895644E-4" "SPLASH=splash10-000i-0190000000-52f1d27aba225451d05f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C(O)=CC2C=C1" "computed InChI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H" "isotope=M + 0" "scan number=186" "retention time=1.473367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7107057110384641" "computed normalized entropy=0.2334375014722843" "computed mass accuracy=0.47293862938523595" "computed mass error=-8.467199998563046E-5" "SPLASH=splash10-004i-0900000000-f87d1b61ba1d07d5185d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1NC=C2C=CC(N)=CC12" "computed InChI=InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)" "isotope=M + 0" "scan number=139" "retention time=1.263433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5856639856531815" "computed normalized entropy=0.2665471666820715" "computed mass accuracy=0.5461575638640894" "computed mass error=-7.322399997633511E-5" "SPLASH=splash10-001i-0900000000-b232917724fe56698877" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCO" "computed InChI=InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)" "isotope=M + 0" "retention time=1.339833" "scan number=169" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1922817850543013" "computed normalized entropy=0.479809487071082" "computed mass accuracy=0.15211228224706266" "computed mass error=-2.024399998390436E-5" "SPLASH=splash10-014i-9000000000-e9f7871c0cac8f9a89aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H" "isotope=M + 0" "scan number=142" "retention time=1.259133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1112004162873706" "computed normalized entropy=0.04829372717894954" "computed mass accuracy=0.7118414221158464" "computed mass error=-1.701799999693776E-4" "SPLASH=splash10-000i-0090000000-4d70d4cc0c8971402288" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C)CCC=C(C)C" "computed InChI=InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" "isotope=M + 0" "retention time=7.303067" "scan number=1305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8380912882068933" "computed normalized entropy=0.36397842179944156" "computed mass accuracy=45.624717804454875" "computed mass error=-0.00589113199998792" "SPLASH=splash10-03di-0900000000-c3e04879107ccb4546f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC)C(O)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=3.3539" "scan number=568" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6761449583691894" "computed normalized entropy=0.2721007481012917" "computed mass accuracy=0.9923457940159419" "computed mass error=-2.799600000003011E-4" "SPLASH=splash10-0udi-0910000000-4afc706a6f7e1e83a5ec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1SC" "computed InChI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" "isotope=M + 0" "scan number=190" "retention time=1.493" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3371000096694238" "computed normalized entropy=0.12773500821165137" "computed mass accuracy=0.5579073086745612" "computed mass error=-9.319199998003569E-5" "SPLASH=splash10-014i-0900000000-2641430f290ef60ef33e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=C(CNC2N1)C(O)C(O)C" "computed InChI=InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)" "isotope=M + 0" "scan number=1269" "retention time=7.17545" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2444216320540784" "computed normalized entropy=0.697268783938249" "computed mass accuracy=0.06362107879607282" "computed mass error=-1.5275999970754128E-5" "SPLASH=splash10-014m-0930000000-c310af0b01a7a82337d2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C2=C(N1)N(C=[N+]2C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=717" "retention time=7.33695" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.12350108398342913" "computed normalized entropy=0.0593914671357682" "computed mass accuracy=0.15582019402919775" "computed mass error=-4.645218132282025E-5" "SPLASH=splash10-014i-0900000000-3da3855a3adcd12dfee0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3)N" "computed InChI=InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)/t4-,5+,6?/m0/s1" "isotope=M + 0" "scan number=871" "retention time=5.105183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.122588669750625" "computed normalized entropy=0.05323958281655652" "computed mass accuracy=0.4844987334231816" "computed mass error=-1.2989599997581536E-4" "SPLASH=splash10-0udi-0900000000-0d6dc2d0570a10181727" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12" "computed InChI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" "retention time=1.11335" "isotope=M + 0" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2239434726396197" "computed normalized entropy=0.7614223848973009" "computed mass accuracy=0.8448987505493033" "computed mass error=-2.561999999670661E-4" "SPLASH=splash10-05fr-1921000000-76c3f111a739f134985a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C" "computed InChI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" "isotope=M + 0" "scan number=159" "retention time=1.325883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.059015053692791" "computed normalized entropy=0.8603981947160758" "computed mass accuracy=0.8867660947498062" "computed mass error=-2.3512000001346678E-4" "SPLASH=splash10-000b-1980000000-69617b6d2e760c3bfb67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1" "isotope=M + 0" "scan number=1704" "retention time=9.88195" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2524065491187404" "computed normalized entropy=0.5883043920447136" "computed mass accuracy=0.44802129203190716" "computed mass error=-2.8953600008208014E-4" "SPLASH=splash10-0udj-3907000000-68f6dba8a3aa3678be00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2=CC=C(N=C(O)C)C=C2)C(O)C(O)C1O" "computed InChI=InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" "isotope=M + 0" "scan number=1381" "retention time=7.726067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.130614165944963" "computed normalized entropy=0.3392991524057197" "computed mass accuracy=0.891502165223463" "computed mass error=-2.9250400001501475E-4" "SPLASH=splash10-0udi-0900000000-4cfbd1840ec3c33a180a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "isotope=M + 0" "retention time=1.37395" "scan number=167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.857999857265356" "computed normalized entropy=0.3345094727774649" "computed mass accuracy=0.029775643528364242" "computed mass error=-4.527999976744468E-6" "SPLASH=splash10-0w29-0900000000-114fa6083e3f1f9e6f64" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C=CC=CC1)C" "computed InChI=InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" "isotope=M + 0" "scan number=76" "retention time=1.108633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7973078831525264" "computed normalized entropy=0.3108474172533376" "computed mass accuracy=0.07416460121092233" "computed mass error=1.0092000024997105E-5" "SPLASH=splash10-0006-9200000000-ff83d4bfea9eb02cf890" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ON=C(O)C" "computed InChI=InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" "isotope=M + 0" "scan number=471" "retention time=2.940067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.23519177780318748" "computed normalized entropy=0.21408078193656432" "computed mass accuracy=9.279325449710011" "computed mass error=7.055999999892038E-4" "SPLASH=splash10-004i-9000000000-3036e2b8713af5fbbd0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(CC(=O)O)C[N+](C)(C)C)C" "computed InChI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1" "isotope=M + 0" "scan number=1264" "retention time=7.193583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2208846954163783" "computed normalized entropy=0.6274106211990749" "computed mass accuracy=3.0084974151358352" "computed mass error=6.141038187195136E-4" "SPLASH=splash10-000i-9130000000-9511bdc8a1c50b97cf37" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C" "computed InChI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" "isotope=M + 0" "scan number=93" "retention time=1.028767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.4593100616663843" "computed normalized entropy=0.6799497903774583" "computed mass accuracy=0.597842525968701" "computed mass error=-7.506720000947098E-4" "SPLASH=splash10-0a4i-0477930042-c63366cbb006e176b710" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)" "isotope=M + 0" "scan number=202" "retention time=1.58415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.393887025430567" "computed normalized entropy=0.5434364703442178" "computed mass accuracy=0.8718627789581246" "computed mass error=-1.6921200000297176E-4" "SPLASH=splash10-052e-0900000000-575ee0abe85d90e451f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC2=C(N=CNC12)N" "computed InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "isotope=M + 0" "retention time=4.593633" "scan number=788" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2554173940546648" "computed normalized entropy=0.11624546561568012" "computed mass accuracy=0.5229980220450666" "computed mass error=-7.115999997608924E-5" "SPLASH=splash10-000i-0900000000-5a7ad904aebc054db51f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C" "computed InChI=InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" "isotope=M + 0" "retention time=8.303683" "scan number=1488" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2458282234915963" "computed normalized entropy=0.4720731942845753" "computed mass accuracy=1.044397638737407" "computed mass error=-1.682439999797225E-4" "SPLASH=splash10-0006-9500000000-f16fb4aae7a9f946c858" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C" "computed InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "isotope=M + 0" "scan number=1463" "retention time=8.04985" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3148548206183974" "computed normalized entropy=0.8169652339243222" "computed mass accuracy=5.280481143626413" "computed mass error=4.7553599999616836E-4" "SPLASH=splash10-0006-9000000000-92118c1442ede04ca617" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC" "computed InChI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" "scan number=136" "isotope=M + 0" "retention time=1.22065" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8722989173958342" "computed normalized entropy=0.30179471378130285" "computed mass accuracy=1.780264438888578" "computed mass error=-4.737199999453878E-4" "SPLASH=splash10-00lr-0090000000-10ae8752ac2f336abf5b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C" "computed InChI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" "isotope=M + 0" "retention time=5.54725" "scan number=904" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2235733876429016" "computed normalized entropy=0.4413108146290309" "computed mass accuracy=1.7468926835767773" "computed mass error=-4.1953199999511526E-4" "SPLASH=splash10-0002-0920000000-107dd181f052a297bdbe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC(=NC=2C=C(OC)C(OC)=CC12)N(C)CCCN=C(O)C3OCCC3" "computed InChI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)" "isotope=M + 0" "retention time=4.286433" "scan number=678" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3206846595991342" "computed normalized entropy=0.44085536990671675" "computed mass accuracy=1.9997908832396234" "computed mass error=-7.803439999634065E-4" "SPLASH=splash10-0006-0229000000-e9077d6925c8a919f4fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC(=N)O)NC(=N)O" "computed InChI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)" "isotope=M + 0" "scan number=1571" "retention time=8.564466" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.179571612049968" "computed normalized entropy=0.42544052876947225" "computed mass accuracy=0.17358910835174043" "computed mass error=-3.0735999985154194E-5" "SPLASH=splash10-03di-9200000000-20032b5b7f887fe68b50" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=3C=CC=CC3N(C2CCN1CC=4NC=NC4C)C" "computed InChI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)" "isotope=M + 0" "retention time=4.190417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8804327502437443" "computed normalized entropy=0.3543122033654095" "computed mass accuracy=1.8200483269294232" "computed mass error=-5.371959999251885E-4" "SPLASH=splash10-0udi-1090000000-e8a1a4106bc31f903f60" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1N" "computed InChI=InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" "isotope=M + 0" "retention time=7.061433" "scan number=1279" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8609336828695113" "computed normalized entropy=0.846947418149488" "computed mass accuracy=0.3039304694049293" "computed mass error=-7.903799996711314E-5" "SPLASH=splash10-03di-2390000000-a12c5df400816a8485b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCCC1=C" "computed InChI=InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2" "isotope=M + 0" "scan number=102" "retention time=1.045783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1209130114020902" "computed normalized entropy=0.5760353385002196" "computed mass accuracy=4.387603994817321" "computed mass error=4.3456799998864426E-4" "SPLASH=splash10-052b-9000000000-f5b72f6fc43407dba0d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C" "computed InChI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1" "isotope=M + 0" "retention time=1.073133" "scan number=110" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3622946937608722" "computed normalized entropy=0.36684213185873915" "computed mass accuracy=1.0942951272533736" "computed mass error=-2.704359999654571E-4" "SPLASH=splash10-00di-0910000000-2456f2516d44a2776f65" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4" "computed InChI=InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" "isotope=M + 0" "retention time=1.344367" "scan number=169" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9113198714893327" "computed normalized entropy=0.27970929064083" "computed mass accuracy=1.13266759361496" "computed mass error=-3.500959999769293E-4" "SPLASH=splash10-0a4i-0029000000-7ec44bdabda31ccad403" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2N=C(S)N1CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3" "computed InChI=InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" "isotope=M + 0" "scan number=389" "retention time=2.640117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8355996136221855" "computed normalized entropy=0.34847210514203625" "computed mass accuracy=1.5823527598518645" "computed mass error=-6.521639999732542E-4" "SPLASH=splash10-0a4i-0090100000-646eac4447a3e6c31b49" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(O)C=C1)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "scan number=83" "retention time=0.9686334" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.63521432084465" "computed normalized entropy=0.8842923526615392" "computed mass accuracy=1.0230505843848714" "computed mass error=-4.054239999504716E-4" "SPLASH=splash10-01ot-3941000000-3f85e13d207ca66b60e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C(Cl)=C1)N2N=C(C(O)=NN3CCCCC3)C(=C2C=4C=CC(I)=CC4)C" "computed InChI=InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)" "isotope=M + 0" "scan number=82" "retention time=0.96605" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4202554978309312" "computed normalized entropy=0.4594746009676672" "computed mass accuracy=0.7038513526853997" "computed mass error=-3.9065200007826206E-4" "SPLASH=splash10-05fr-1000950000-89c3c2948bee64fd9da3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC12CC3CC(CC(C3)C1)C2" "computed InChI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2" "isotope=M + 0" "scan number=853" "retention time=4.882867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.060632084758009" "computed normalized entropy=0.39165894499530274" "computed mass accuracy=0.16074308865175124" "computed mass error=2.4456000033978853E-5" "SPLASH=splash10-0udr-0900000000-97e28594ae058233ed43" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N" "computed InChI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" "isotope=M + 0" "retention time=5.522433" "scan number=903" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6027175852674542" "computed normalized entropy=0.5545022299948141" "computed mass accuracy=1.1369286200733335" "computed mass error=-2.6155599999810875E-4" "SPLASH=splash10-01q9-4890000000-a0068c6a6b9f3ecac64e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC(I)=C(OCCN(CC)CC)C(I)=C1)C=2C=3C=CC=CC3OC2CCCC" "computed InChI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" "isotope=M + 0" "scan number=247" "retention time=1.8666" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7500767517556124" "computed normalized entropy=0.5436919120131858" "computed mass accuracy=1.1853749251458527" "computed mass error=-7.657879999669603E-4" "SPLASH=splash10-0a4j-9200005000-6f7401d4c02af4755eae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(C1=CC(C(O)=NCC2N(CC)CCC2)=C(OC)C=C1N)CC" "computed InChI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)" "isotope=M + 0" "retention time=2.763383" "scan number=409" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1773177043500547" "computed normalized entropy=0.4073239717810547" "computed mass accuracy=1.9000115620995204" "computed mass error=-7.03344000044126E-4" "SPLASH=splash10-00dl-0279000000-836e96cd64beac391e75" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=2C(=O)C3=CC(=CC=C3OC2N=C1N)C(C)C" "computed InChI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" "isotope=M + 0" "retention time=1.806117" "scan number=232" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0348348792818796" "computed normalized entropy=0.3454363690698575" "computed mass accuracy=1.4474249938959642" "computed mass error=-4.3292800000926945E-4" "SPLASH=splash10-000t-0090000000-21be9bd22ce72a1ac93e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=2C(=O)C3=CC(=CC=C3OC2N=C1N)C(C)C" "computed InChI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" "isotope=M + 0" "retention time=1.937883" "scan number=255" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9833793990941332" "computed normalized entropy=0.34708978099272325" "computed mass accuracy=1.4474249938959642" "computed mass error=-4.3292800000926945E-4" "SPLASH=splash10-000t-0090000000-0fc763a03e1f0eb336e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C" "computed InChI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" "isotope=M + 0" "scan number=677" "retention time=4.237033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.463773951548625" "computed normalized entropy=0.6823123679774925" "computed mass accuracy=0.9179471398730877" "computed mass error=-3.7557999996806757E-4" "SPLASH=splash10-052u-0091000000-b77e9f75b93751060979" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC(C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1" "isotope=M + 0" "scan number=820" "retention time=4.6019" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9013932288471119" "computed normalized entropy=0.39147010531325577" "computed mass accuracy=0.5540731161629522" "computed mass error=-7.541599998717174E-5" "SPLASH=splash10-0006-9100000000-e9c46cd0088bc2ee072c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)OC(OC=1C=2C=CC=CC2S(=O)(=O)N(C1C(O)=NC3=NC=CC=C3)C)C" "computed InChI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)" "isotope=M + 0" "retention time=0.9496167" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.342086876660495" "computed normalized entropy=0.6698360679872786" "computed mass accuracy=1.7785821320216288" "computed mass error=-7.970119999640701E-4" "SPLASH=splash10-00dj-4903000000-6ade0e29a03f3b86dc71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C3N=C(O)CN3CC2C1Cl" "computed InChI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)" "isotope=M + 0" "retention time=1.822767" "scan number=240" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8702891587375658" "computed normalized entropy=0.41852061781670474" "computed mass accuracy=1.145312019057071" "computed mass error=-2.9320400000187874E-4" "SPLASH=splash10-0a4i-0090000000-16b74f314fa62258353b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)CN2N=CN=C2)(C)C" "computed InChI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" "isotope=M + 0" "scan number=86" "retention time=0.9790667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8871528198170073" "computed normalized entropy=0.33616276913027243" "computed mass accuracy=1.773146757061905" "computed mass error=-5.216080000423062E-4" "SPLASH=splash10-004l-0090000000-6e5dd1e99c639c0c0786" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1" "computed InChI=InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3" "isotope=M + 0" "scan number=60" "retention time=0.9910833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3577325762939956" "computed normalized entropy=0.8873055795613765" "computed mass accuracy=0.36236979408230435" "computed mass error=-1.0626399995317115E-4" "SPLASH=splash10-0a4j-5940000000-ee07469987753d681d5b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1" "computed InChI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1" "isotope=M + 0" "retention time=1.0936" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7557953349056197" "computed normalized entropy=0.6344196084477481" "computed mass accuracy=1.2398041505131847" "computed mass error=-3.560719999882167E-4" "SPLASH=splash10-000j-6790000000-b5399783d5dc1b4d5251" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C" "computed InChI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" "isotope=M + 0" "retention time=4.911033" "scan number=862" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3618462839382999" "computed normalized entropy=0.44731031279790345" "computed mass accuracy=12.168163623122028" "computed mass error=0.003543800000045394" "SPLASH=splash10-000l-9060000000-fd2f232b2baa05073b18" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1C" "computed InChI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" "retention time=9.485833" "isotope=M + 0" "scan number=1919" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.165912537869478" "computed normalized entropy=0.643220152676095" "computed mass accuracy=0.8973276990991558" "computed mass error=-2.1637199995439005E-4" "SPLASH=splash10-0006-0980000000-2c05c43abe88a37836df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "retention time=1.14245" "scan number=122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.231842744860524" "computed normalized entropy=0.6958593311898031" "computed mass accuracy=0.5000321360628478" "computed mass error=-2.2017200001300807E-4" "SPLASH=splash10-000i-2910000000-10837de76dacd8c27a68" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C(NS(=O)(=O)C=2C=CC=C3C2NCC(C)C3)CCCNC(=N)N)CCC(C)C1" "computed InChI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1" "isotope=M + 0" "retention time=5.445567" "scan number=890" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9823806000016004" "computed normalized entropy=0.49930348779518674" "computed mass accuracy=0.1281325231735388" "computed mass error=-6.525199995621733E-5" "SPLASH=splash10-001i-0229040000-824823e845601f554ac2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N" "computed InChI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" "isotope=M + 0" "scan number=1908" "retention time=9.4359" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.935905231861133" "computed normalized entropy=0.6358649908025407" "computed mass accuracy=0.2951594601439717" "computed mass error=-5.168799998500617E-5" "SPLASH=splash10-02k9-6900000000-c83ef3ecccbd74f2e429" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(=C1Cl)N2CCN(CC2)CCCCOC=3C=CC4=C(N=C(O)CC4)C3" "computed InChI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)" "isotope=M + 0" "retention time=3.135567" "scan number=475" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4379934126998126" "computed normalized entropy=0.4883760277847236" "computed mass accuracy=1.134572250368682" "computed mass error=-5.084639999495266E-4" "SPLASH=splash10-000b-0160900000-3ee262c9bf9e5f80aea7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N=C(O)C(N)CC(=O)O)C(=O)O" "computed InChI=InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)" "isotope=M + 0" "retention time=9.466367" "scan number=1738" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.805692087810072" "computed normalized entropy=0.8419927646225267" "computed mass accuracy=0.2918726975584611" "computed mass error=-7.678799994437213E-5" "SPLASH=splash10-000j-3940000000-948d7d90c8493607ea69" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C(O)=NC(C(=O)O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1" "isotope=M + 0" "scan number=1445" "retention time=8.1396" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.52638991215853" "computed normalized entropy=0.728962039524603" "computed mass accuracy=0.34723390688828365" "computed mass error=-9.761199999047676E-5" "SPLASH=splash10-00y0-2950000000-63a52e6626093a9a0d20" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=N)O" "computed InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "retention time=8.651684" "scan number=1531" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6012491578872328" "computed normalized entropy=0.6954136734226539" "computed mass accuracy=0.9911551779103066" "computed mass error=1.3188400001240552E-4" "SPLASH=splash10-0079-9000000000-7b5c29ac214edfbdcf05" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C(=O)O" "computed InChI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "scan number=1630" "retention time=9.168333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1879734177626111" "computed normalized entropy=0.54067000251874" "computed mass accuracy=0.8675898897745187" "computed mass error=1.162960000158364E-4" "SPLASH=splash10-00dr-9100000000-82ac701467eb55c09de7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=CC1C)C(C=2C=CC=CC2)CCNC" "computed InChI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" "isotope=M + 0" "scan number=347" "retention time=2.41665" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.643024788012136" "computed normalized entropy=0.8443477150318478" "computed mass accuracy=1.5235711397781382" "computed mass error=-3.902920000200538E-4" "SPLASH=splash10-0a4j-1590000000-647fcf3a0e54e43ba94c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO" "computed InChI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1" "isotope=M + 0" "retention time=4.31935" "scan number=735" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9830904396526788" "computed normalized entropy=0.3229046458885014" "computed mass accuracy=1.9629429877235225" "computed mass error=-5.695959999911793E-4" "SPLASH=splash10-0006-0390000000-28362056c180064883f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=C(Cl)C=C(C(O)=NC3CN4CCC3CC4)C2OC1)C" "computed InChI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)" "isotope=M + 0" "scan number=740" "retention time=4.661767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7616342243204823" "computed normalized entropy=0.25016541671146403" "computed mass accuracy=1.128678744972993" "computed mass error=-3.951799999981631E-4" "SPLASH=splash10-0udi-0109000000-4349a93f387243a7ef31" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)C(=O)NCCC(=O)O)C=CC1=O" "computed InChI=InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12-" "isotope=M + 0" "retention time=4.849167" "scan number=783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9481801268008604" "computed normalized entropy=0.35013388098010123" "computed mass accuracy=1.2878979757436344" "computed mass error=-4.6120000001792505E-4" "SPLASH=splash10-0gb9-0090000000-7388e977cd5a74244e46" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32Cl)C" "computed InChI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" "scan number=136" "isotope=M + 0" "retention time=1.255667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.7862636052347423" "computed normalized entropy=0.8568454808155475" "computed mass accuracy=1.7784679438146154" "computed mass error=-7.277079999994385E-4" "SPLASH=splash10-002o-0695000000-19d50b22c0936ba044fb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCN(CC)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2" "computed InChI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3" "isotope=M + 0" "retention time=2.159433" "scan number=299" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.217920518713578" "computed normalized entropy=0.6729460858912139" "computed mass accuracy=2.192815137447276" "computed mass error=-7.196599999588216E-4" "SPLASH=splash10-0v00-1904000000-d454055d18bcd7e2f51f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN1C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)CCC=3C=CC=CC31" "computed InChI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1" "isotope=M + 0" "scan number=155" "retention time=1.3267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5417063930490271" "computed normalized entropy=0.523599369508917" "computed mass accuracy=1.641546317370028" "computed mass error=-6.97996000042167E-4" "SPLASH=splash10-0udi-0509300000-59bc1e2929e954c7abba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC2CN(CC=3C=CC=CC3)CCC2)C1C=4C=CC=C(C4)N(=O)=O)C)C" "computed InChI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1" "isotope=M + 0" "retention time=1.464033" "scan number=171" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7905071693929053" "computed normalized entropy=0.5373341173764759" "computed mass accuracy=0.5169841354124323" "computed mass error=-2.617119999968054E-4" "SPLASH=splash10-00xu-2904020000-50d59358eea487df5cca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=CC1CC=2C=CC=CC2)CC(N3CCCCC3)C" "computed InChI=InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3" "isotope=M + 0" "scan number=269" "retention time=1.9884" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1328690581089487" "computed normalized entropy=0.3613047832630884" "computed mass accuracy=1.742282796314321" "computed mass error=-5.404839999414435E-4" "SPLASH=splash10-03di-1309000000-cb72934b6e82760049d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" "isotope=M + 0" "scan number=97" "retention time=1.26575" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2517546313499477" "computed normalized entropy=0.6019667330194541" "computed mass accuracy=2.1313727722769733" "computed mass error=2.6015599999595906E-4" "SPLASH=splash10-0adi-4900000000-40661111335049a1f190" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" "isotope=M + 0" "retention time=1.183883" "scan number=130" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0879394670428093" "computed normalized entropy=0.424156314773994" "computed mass accuracy=1.174927383786235" "computed mass error=1.4456799999607028E-4" "SPLASH=splash10-0002-9400000000-a54ab2a7ca497908d94b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CSC=2C=CC=CC12" "computed InChI=InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" "isotope=M + 0" "scan number=123" "retention time=1.107517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.21178934294523677" "computed normalized entropy=0.09638948386513917" "computed mass accuracy=0.33935811605051225" "computed mass error=-4.615999998236475E-5" "SPLASH=splash10-000i-0900000000-049c9302a64f9c4df76d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC(=CC1)CN(C)C(C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3" "isotope=M + 0" "retention time=2.041567" "scan number=307" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4535508781834074" "computed normalized entropy=0.5367518215104706" "computed mass accuracy=1.5641640258341154" "computed mass error=-3.7567199998989054E-4" "SPLASH=splash10-0006-9370000000-327c81532f5a42fa00d3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC=1C=CC=CC1)C" "computed InChI=InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" "isotope=M + 0" "scan number=1616" "retention time=8.707817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8825765525562217" "computed normalized entropy=0.6644669228689288" "computed mass accuracy=25.44652076523188" "computed mass error=0.00384443999999462" "SPLASH=splash10-000i-9700000000-6548e5112d9982bb6849" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(O)C(N)CC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1" "isotope=M + 0" "retention time=5.97635" "scan number=987" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3378824706552195" "computed normalized entropy=0.40593103513560314" "computed mass accuracy=1.5629968780891412" "computed mass error=-4.832479999663519E-4" "SPLASH=splash10-00di-0902000000-be0fab81a35a1419935a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCN" "computed InChI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" "isotope=M + 0" "retention time=8.018233" "scan number=1422" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.053099722704165" "computed normalized entropy=0.6543276472911377" "computed mass accuracy=4.9473546283827154" "computed mass error=4.455360000008568E-4" "SPLASH=splash10-006x-9000000000-d0cc413366c58f3e2498" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CNC" "computed InChI=InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "retention time=9.323916" "scan number=1698" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.903523948263404" "computed normalized entropy=0.7660343894310087" "computed mass accuracy=2.48938124885264" "computed mass error=2.9643999999962034E-4" "SPLASH=splash10-0udi-9800000000-b8c4492c53d15577ad8f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C([O-])C[N+](C)(C)C" "computed InChI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" "isotope=M + 0" "retention time=7.136933" "scan number=1247" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2289115765899046" "computed normalized entropy=0.4656630846170608" "computed mass accuracy=1.2313695734184287" "computed mass error=1.4540799999451792E-4" "SPLASH=splash10-014i-3900000000-51b476c3ff031d78ca66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=C(C=C1)CCOCC2CC2)CNC(C)C" "computed InChI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3" "retention time=3.045" "isotope=M + 0" "scan number=465" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0551404507228965" "computed normalized entropy=0.5571178121396592" "computed mass accuracy=1.6864105846594624" "computed mass error=-5.197880000196164E-4" "SPLASH=splash10-0a4i-4309000000-9681b4de78475341dd4a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=CC1CC=2C=CC=CC2)CCCCNC" "computed InChI=InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3" "isotope=M + 0" "retention time=2.463533" "scan number=359" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4041512091169552" "computed normalized entropy=0.4858029785549125" "computed mass accuracy=1.629832618314569" "computed mass error=-4.403560000127982E-4" "SPLASH=splash10-0079-9170000000-5e65aca2b3a23baad7cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CN(C1)C(C=2C=CC=CC2)C=3C=CC(=CC3)C=4C=CC=CC4" "computed InChI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H" "isotope=M + 0" "retention time=1.193267" "scan number=127" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44355648242367895" "computed normalized entropy=0.20187125476332496" "computed mass accuracy=1.5252135760122225" "computed mass error=-4.745759999877919E-4" "SPLASH=splash10-0006-0090000000-22f363596fab53f184cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(C=C2NC(=CC=3NC(C=C4N=C(O)C(=C4C=C)C)=C(C3CCC(=O)O)C)C(=C2C)CCC(=O)O)C(=C1C=C)C" "computed InChI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-" "isotope=M + 0" "scan number=322" "retention time=2.127133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8471498342040453" "computed normalized entropy=0.4019807740487863" "computed mass accuracy=0.5328854558843273" "computed mass error=-3.108079999947222E-4" "SPLASH=splash10-001j-0080090000-16e82bca053141c93755" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C(=O)CC2(C1)CCCC2)CCNCC3OC=4C=CC=CC4OC3" "computed InChI=InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2" "isotope=M + 0" "retention time=1.80345" "scan number=235" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8466693448576116" "computed normalized entropy=0.367703824468302" "computed mass accuracy=1.7631381649702507" "computed mass error=-6.333119999908376E-4" "SPLASH=splash10-0006-0903000000-78c91bebbc343484045e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21" "computed InChI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" "isotope=M + 0" "retention time=2.845883" "scan number=463" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.557446940498303" "computed normalized entropy=0.4535389469314604" "computed mass accuracy=1.3846543645975937" "computed mass error=-3.393719999564837E-4" "SPLASH=splash10-004i-0190000000-ce52e70db75a3032d335" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C" "computed InChI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" "isotope=M + 0" "retention time=3.471033" "scan number=584" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7771837780485589" "computed normalized entropy=0.5521131832171026" "computed mass accuracy=0.8719921357651131" "computed mass error=-2.844720000325651E-4" "SPLASH=splash10-016r-4905000000-35df3c260a2966409508" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)NC(=N)O" "computed InChI=InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)" "isotope=M + 0" "scan number=444" "retention time=2.72855" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2149197007309083" "computed normalized entropy=0.4889196545208485" "computed mass accuracy=3.340836439315984" "computed mass error=3.47599999997783E-4" "SPLASH=splash10-03di-9100000000-c81c5b8fe175ec1cf92c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=BrC=1C=CC=2N=C(O)CN=C(C=3N=CC=CC3)C2C1" "computed InChI=InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)" "isotope=M + 0" "scan number=159" "retention time=1.296567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4865493839866133" "computed normalized entropy=0.39051252586259794" "computed mass accuracy=1.2659189208998975" "computed mass error=-4.0003999998816653E-4" "SPLASH=splash10-014i-0029000000-bc714394b6da422dad10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25" "computed InChI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1" "isotope=M + 0" "scan number=735" "retention time=4.5743" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5683819245129527" "computed normalized entropy=0.20500044595644049" "computed mass accuracy=1.6025267468383089" "computed mass error=-6.333119999908376E-4" "SPLASH=splash10-0002-0009000000-24268062796e4ff8f706" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C(OC)=CC(OC)=CC1OC)CCCN2CCCC2" "computed InChI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3" "isotope=M + 0" "retention time=2.338167" "scan number=335" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.532479933525499" "computed normalized entropy=0.511554369211852" "computed mass accuracy=1.7336334560326483" "computed mass error=-5.342800000107673E-4" "SPLASH=splash10-000l-1793000000-436e579a450d98372edf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C" "computed InChI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" "isotope=M + 0" "scan number=315" "retention time=2.215117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4679370135040763" "computed normalized entropy=0.6121772832017711" "computed mass accuracy=1.115616828045161" "computed mass error=-2.678759999810154E-4" "SPLASH=splash10-001i-0910000000-e267964c67c0aa78aa29" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC" "computed InChI=InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" "isotope=M + 0" "retention time=10.1865" "scan number=1889" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.297236524735658" "computed normalized entropy=0.42882166020720347" "computed mass accuracy=3.643654734801526" "computed mass error=3.2450399999106594E-4" "SPLASH=splash10-000i-9000000000-4e87ee9c076093f52fdd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=NCCCCCN" "computed InChI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" "isotope=M + 0" "scan number=1652" "retention time=8.992117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.283267428532169" "computed normalized entropy=0.25784112507569446" "computed mass accuracy=4.126628873854462" "computed mass error=4.2555200001004323E-4" "SPLASH=splash10-000i-9000000000-a56a6e133d3a57c4c679" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" "isotope=M + 0" "retention time=1.80905" "scan number=307" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9355872959418763" "computed normalized entropy=0.5146195991714616" "computed mass accuracy=0.7441946783960429" "computed mass error=-1.3473600000679653E-4" "SPLASH=splash10-03di-0900000000-329e14ef53e9b150c149" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=CN2C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" "isotope=M + 0" "scan number=147" "retention time=1.274717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6465840169393153" "computed normalized entropy=0.2237027175389885" "computed mass accuracy=0.2482985858611499" "computed mass error=4.844000002890425E-5" "SPLASH=splash10-0002-0900000000-fd3231fcdd459ef35879" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCONC(=N)N" "computed InChI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" "isotope=M + 0" "retention time=9.420217" "scan number=1729" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0596349124758526" "computed normalized entropy=0.6321589579805976" "computed mass accuracy=0.6563819713329677" "computed mass error=-1.1624399999732304E-4" "SPLASH=splash10-004i-8900000000-a921f06e88c080328cdb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C" "computed InChI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" "isotope=M + 0" "scan number=89" "retention time=0.9982833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.48164787936196374" "computed normalized entropy=0.6948710070101908" "computed mass accuracy=2.1871702585337616" "computed mass error=-6.697240000335114E-4" "SPLASH=splash10-000i-0900000000-72d084198878bdd2febb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=N=C(O)N1C=2C=CC=CC2C=CC=3C=CC=CC31" "computed InChI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" "retention time=1.2127" "isotope=M + 0" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.10838705381206" "computed normalized entropy=0.3997661264800469" "computed mass accuracy=1.0080218639216836" "computed mass error=-2.39003999979559E-4" "SPLASH=splash10-000f-0950000000-769982c41767fb112d40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CSCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "retention time=9.036583" "scan number=1048" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.250272740581197" "computed normalized entropy=0.7279980053772311" "computed mass accuracy=0.02648410701735607" "computed mass error=-4.767999996602157E-6" "SPLASH=splash10-01p9-8900000000-c3881cc68a9eb58aebea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "computed InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "isotope=M + 0" "scan number=1408" "retention time=7.670467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0548164845932577" "computed normalized entropy=0.4112426163599511" "computed mass accuracy=1.6614418899998815" "computed mass error=-2.6933999996003877E-4" "SPLASH=splash10-03di-1900000000-4f692bed637aff98865a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1" "computed InChI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" "isotope=M + 0" "scan number=1931" "retention time=9.536966" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2109477931870893" "computed normalized entropy=0.66350903326484" "computed mass accuracy=0.2919593612838487" "computed mass error=-6.630799998674775E-5" "SPLASH=splash10-03di-0920000000-a22501ff816e1339ee80" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC" "computed InChI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" "isotope=M + 0" "retention time=3.17165" "scan number=479" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2835011749239524" "computed normalized entropy=0.6149069235515056" "computed mass accuracy=0.8185538077450143" "computed mass error=-3.333120000093004E-4" "SPLASH=splash10-0ab9-1780900000-9c31d417f74fa7de3daf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(Cl)CSC2N1C(=O)C2N=C(O)C(N)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1" "isotope=M + 0" "scan number=915" "retention time=5.607183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3445297178535471" "computed normalized entropy=0.8354032842559871" "computed mass accuracy=0.3548682026577114" "computed mass error=-1.3060799994946137E-4" "SPLASH=splash10-000i-2190000000-9bb137c48b61a250601c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(CSC2=CN=NN2)CSC3N1C(=O)C3N=C(O)C(N)C4=CC=C(O)C=C4" "computed InChI=InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1" "isotope=M + 0" "scan number=1347" "retention time=7.981033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9718861914301167" "computed normalized entropy=0.7687817249466636" "computed mass accuracy=0.40095438169814523" "computed mass error=-1.8567599994412376E-4" "SPLASH=splash10-0a4i-0950000000-13c7f846b364e33b09e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NO)C3=CSC(=N)N3" "computed InChI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1" "isotope=M + 0" "scan number=1164" "retention time=6.94135" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.051572732132265" "computed normalized entropy=0.7158812812962938" "computed mass accuracy=1.2284436068836653" "computed mass error=-4.8651600002358464E-4" "SPLASH=splash10-004i-0960000000-cc12919a008463aa6a7b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NOCC(=O)O)C3=CSC(=N)N3" "computed InChI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" "isotope=M + 0" "retention time=7.7911" "scan number=1356" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3077716017229384" "computed normalized entropy=0.7785748631619883" "computed mass accuracy=0.8056853874904237" "computed mass error=-3.658199999563294E-4" "SPLASH=splash10-0fbi-0971000000-96462a0e6ca3272ae1cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(OC(=O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N)N3)C)OC(C)C" "computed InChI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13+/t10?,14-,18-/m1/s1" "isotope=M + 0" "scan number=108" "retention time=1.118533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.217236935695964" "computed normalized entropy=0.8005600774273365" "computed mass accuracy=0.8876828017441092" "computed mass error=-4.954439999664828E-4" "SPLASH=splash10-03fu-0952200000-edd4ec9d4a4c1531714c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC1=C(N=C(C(=C1C=2C=CC(F)=CC2)COC)C(C)C)C(C)C" "computed InChI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" "isotope=M + 0" "scan number=123" "retention time=1.184533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8918846627826088" "computed normalized entropy=0.29294731145076597" "computed mass accuracy=1.906378836667621" "computed mass error=-8.774080000080176E-4" "SPLASH=splash10-03di-0001900000-75d3348818ee2764bf1f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=CC=C(OC(=O)C2CCC(CN)CC2)C=C1" "computed InChI=InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)" "isotope=M + 0" "retention time=5.28855" "scan number=857" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1489404081342924" "computed normalized entropy=0.38352573034547094" "computed mass accuracy=1.9081462745555922" "computed mass error=-5.842159999929208E-4" "SPLASH=splash10-0002-9200000000-c2a3f6cc7c89bd0f2d5f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C=1C=CC2=C(N=C(C3=CC=CN23)N4CCN(C)CC4)C1" "computed InChI=InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3" "isotope=M + 0" "retention time=2.206183" "scan number=310" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9568836340675759" "computed normalized entropy=0.3377379384701181" "computed mass accuracy=1.5133763572913013" "computed mass error=-5.072040000300149E-4" "SPLASH=splash10-004r-1095000000-65b7ef05be7c799b0949" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2NC(=N)N3N=C(N=C3C2C1)C=4OC=CC4" "computed InChI=InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)" "isotope=M + 0" "retention time=1.065483" "scan number=102" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5351814375746573" "computed normalized entropy=0.20279265310719113" "computed mass accuracy=1.0961629959531654" "computed mass error=-3.135559999805082E-4" "SPLASH=splash10-000i-0090000000-c16a1442d696d75e2821" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CC(=C)C)CCC347)C2" "computed InChI=InChI=1S/C26H26N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,20,24,27,29-30H,1,9-13H2,2H3/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "retention time=2.92655" "scan number=443" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.151590749019375" "computed normalized entropy=0.5872948122198008" "computed mass accuracy=1.4901023839833059" "computed mass error=-6.186919999322527E-4" "SPLASH=splash10-00kb-5019600000-06ca8279f2c36c852367" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=NC(=NC)CN(O)C(C=3C=CC=CC3)=C2C1" "computed InChI=InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/b18-15-" "isotope=M + 0" "retention time=1.35425" "scan number=171" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7226875244509459" "computed normalized entropy=0.5658317715467736" "computed mass accuracy=1.0521794331069392" "computed mass error=-3.1574799999134484E-4" "SPLASH=splash10-001i-0092000000-5bceb4dee516b09afff8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C" "computed InChI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" "isotope=M + 0" "scan number=367" "retention time=2.539383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.321713889399447" "computed normalized entropy=0.15471167760722757" "computed mass accuracy=1.6439035294869428" "computed mass error=-4.522880000195073E-4" "SPLASH=splash10-001i-0090000000-2d28d7bb2024445a4e4d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC[N+](C)(C)C" "computed InChI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" "isotope=M + 0" "scan number=895" "retention time=5.22745" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9959455098323347" "computed normalized entropy=0.45327433531612776" "computed mass accuracy=9.202917551788607" "computed mass error=9.580918187310772E-4" "SPLASH=splash10-0udi-4900000000-0d7b097dc52c65ab6ae3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C1CC1(C)C)=CCCCCSCC(N)C(=O)O" "computed InChI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" "isotope=M + 0" "scan number=1282" "retention time=7.6274" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2901176094466322" "computed normalized entropy=0.6342203464186787" "computed mass accuracy=1.4448370237948018" "computed mass error=-5.189319999772124E-4" "SPLASH=splash10-0002-9231000000-a554b6da595d5bae8a8e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C=CC=CC1SCCCN(C)C)C=CC=2C=CC=CC2" "computed InChI=InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+" "isotope=M + 0" "retention time=2.606033" "scan number=385" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1797739678800263" "computed normalized entropy=0.45995994597242956" "computed mass accuracy=1.4960032850483784" "computed mass error=-5.103879999523997E-4" "SPLASH=splash10-001l-0915000000-d4deea83c706658aa289" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+" "isotope=M + 0" "retention time=9.181167" "scan number=1687" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.610317274877277" "computed normalized entropy=0.29350056861143803" "computed mass accuracy=29.992875437310836" "computed mass error=-0.00399087599998893" "SPLASH=splash10-004i-9000000000-67d1b0e8c2cf08ccf913" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(OCCCN2CCC(N=C(O)C3=CC(Cl)=C(N)C=C3OC)C(OC)C2)C=C1" "computed InChI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)" "isotope=M + 0" "retention time=2.279183" "scan number=319" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2722234120422393" "computed normalized entropy=0.4401590932262159" "computed mass accuracy=0.7256869516337433" "computed mass error=-3.383079999821348E-4" "SPLASH=splash10-001i-0920400000-f01dfab1c3ed2b9079dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C" "computed InChI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" "isotope=M + 0" "scan number=316" "retention time=2.2117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7982346217578957" "computed normalized entropy=0.5142945039145556" "computed mass accuracy=1.43774375666241" "computed mass error=-4.675120000001698E-4" "SPLASH=splash10-004i-0549000000-d35a94debc881e484593" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)O" "computed InChI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" "isotope=M + 0" "scan number=1569" "retention time=8.744433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7063722978878448" "computed normalized entropy=0.5795237428798448" "computed mass accuracy=0.7536721389543155" "computed mass error=1.3272400005348572E-4" "SPLASH=splash10-0bt9-1900000000-f7067eabb7b5e05ae451" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" "isotope=M + 0" "scan number=268" "retention time=1.947517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.07803692542426" "computed normalized entropy=0.38881963155119137" "computed mass accuracy=0.8491770716277411" "computed mass error=-2.4292399996284075E-4" "SPLASH=splash10-00di-0900000000-8ad575d4d374a2c599f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C" "computed InChI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" "isotope=M + 0" "scan number=447" "retention time=2.996567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.973073648377019" "computed normalized entropy=0.5505966850637267" "computed mass accuracy=0.043731050064124644" "computed mass error=3.273200002240628E-5" "SPLASH=splash10-0a4i-4900000000-c7b7be32a37e2d9cee20" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC=CC2)C3=CC(Cl)=CC=C3N(C(=O)C1)C" "computed InChI=InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3" "isotope=M + 0" "scan number=114" "retention time=1.095633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9461826807408931" "computed normalized entropy=0.31078196994613455" "computed mass accuracy=1.764806111981877" "computed mass error=-5.313359999945533E-4" "SPLASH=splash10-0a4i-0093000000-4b3a1aca9ff6bddc05d6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)CNC(=N)SCCCC2=CN=CN2" "computed InChI=InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)" "isotope=M + 0" "scan number=1011" "retention time=6.13085" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4979901159924962" "computed normalized entropy=0.1838924979270355" "computed mass accuracy=1.6863015336927412" "computed mass error=-5.212239999536905E-4" "SPLASH=splash10-0a4i-0900000000-d340e360e4de79970bce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)NC2=CC3=NC=4C=CC=CC4N(C5=CC=C(Cl)C=C5)C3=CC2=NC(C)C" "computed InChI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24-" "isotope=M + 0" "retention time=1.783367" "scan number=231" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6837909678917673" "computed normalized entropy=0.27517772868856255" "computed mass accuracy=0.4820332373086283" "computed mass error=-2.280639999412415E-4" "SPLASH=splash10-00di-0000900000-2972409e485dd61bd5cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C" "computed InChI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" "isotope=M + 0" "retention time=2.30745" "scan number=355" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.132636669135247" "computed normalized entropy=0.4918978554067169" "computed mass accuracy=1.1182062298721918" "computed mass error=-3.524159999983567E-4" "SPLASH=splash10-000i-9001000000-a2975e85ad5185eccd74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(Cl)=C1NC2=NCCN2" "computed InChI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)" "isotope=M + 0" "scan number=428" "retention time=2.85225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.11654957929527557" "computed normalized entropy=0.05304399946070744" "computed mass accuracy=0.12454320095730002" "computed mass error=-2.8647999982922556E-5" "SPLASH=splash10-001i-0090000000-281f2ba9d5f7a13e4ac9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1C(=O)OCC)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1" "isotope=M + 0" "scan number=322" "retention time=2.118183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.008879285462041" "computed normalized entropy=0.5650302729068043" "computed mass accuracy=1.8361790919960275" "computed mass error=-5.842159999929208E-4" "SPLASH=splash10-014j-1918000000-1d68180a0b350de3dd4e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1C(=O)OCC)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1" "isotope=M + 0" "scan number=362" "retention time=2.3206" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.136373863095567" "computed normalized entropy=0.6221263318352611" "computed mass accuracy=1.8361790919960275" "computed mass error=-5.842159999929208E-4" "SPLASH=splash10-014j-1819000000-26d6db57cb64004dcccb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" "isotope=M + 0" "retention time=1.137283" "scan number=121" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.033191638252162" "computed normalized entropy=0.6316464967502786" "computed mass accuracy=1.5087954429703316" "computed mass error=-2.7017999997269726E-4" "SPLASH=splash10-01r2-1900000000-d00af64da89271dd2310" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1" "computed InChI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" "isotope=M + 0" "retention time=3.540367" "scan number=549" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6367800227052092" "computed normalized entropy=0.24129071224005721" "computed mass accuracy=1.250555315836396" "computed mass error=-3.152760000091348E-4" "SPLASH=splash10-000i-0910000000-05e76aaa0d68c7e43df7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1" "computed InChI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "scan number=156" "retention time=1.300667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.375635625312195" "computed normalized entropy=0.8211479449007684" "computed mass accuracy=0.8257875667338913" "computed mass error=2.999400000476271E-4" "SPLASH=splash10-03k9-1978000000-69e8c2a85ba7ca385542" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "retention time=1.30755" "scan number=155" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.186670114710493" "computed normalized entropy=0.6965839218443943" "computed mass accuracy=2.353255162441717" "computed mass error=-8.499959999994644E-4" "SPLASH=splash10-03di-1519000000-11b4afbc44c1344eb761" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1" "isotope=M + 0" "retention time=1.146183" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6583661889844437" "computed normalized entropy=0.6157205576663568" "computed mass accuracy=1.1100701483529112" "computed mass error=-3.854400000022906E-4" "SPLASH=splash10-0002-4639000000-1f411df3fa9d9e50bc03" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2C)C" "computed InChI=InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1" "isotope=M + 0" "retention time=1.516833" "scan number=194" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4271007922476562" "computed normalized entropy=0.4238121223383538" "computed mass accuracy=0.7680800429094761" "computed mass error=-2.8434399996513093E-4" "SPLASH=splash10-00di-0309000000-7c5b9b8ef1febf37d622" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C)C(C=2C=NC=CC2)CC1" "computed InChI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1" "isotope=M + 0" "scan number=205" "retention time=1.519633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7096528314553227" "computed normalized entropy=0.2559531551733514" "computed mass accuracy=1.3495273908796006" "computed mass error=-2.39003999979559E-4" "SPLASH=splash10-004i-1900000000-bf1bb299a80b394f3001" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=CC=CC2C=C1" "computed InChI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" "isotope=M + 0" "retention time=1.08065" "scan number=109" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.032372159191818" "computed normalized entropy=0.44835353200755196" "computed mass accuracy=0.37697559901898287" "computed mass error=-5.543199998214732E-5" "SPLASH=splash10-0002-0900000000-0ce405ae2e22a37e3142" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN(C(=N)N)C" "computed InChI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" "isotope=M + 0" "scan number=1442" "retention time=8.0294" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9308260601171261" "computed normalized entropy=0.40425262152061237" "computed mass accuracy=0.3594272423745502" "computed mass error=4.747200000565499E-5" "SPLASH=splash10-0006-9400000000-62b96ddc82064ea733c2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)CN1C" "computed InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "isotope=M + 0" "scan number=855" "retention time=4.832733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5642537702308887" "computed normalized entropy=0.24505229880438031" "computed mass accuracy=1.8599342136619523" "computed mass error=2.1215599998924972E-4" "SPLASH=splash10-03di-1900000000-c6fec3c422856c6c26a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=CC)N(C=1C=CC=CC1C)CC" "computed InChI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+" "retention time=0.9669833" "isotope=M + 0" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.254542747035683" "computed normalized entropy=0.41206552840312843" "computed mass accuracy=1.4214110061709317" "computed mass error=-2.901639999777217E-4" "SPLASH=splash10-0udi-2290000000-05a724442bb82045def9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2CCCC2C(O)=NC1CC(C)C" "computed InChI=InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1" "retention time=1.285867" "isotope=M + 0" "scan number=147" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4747877948417194" "computed normalized entropy=0.4922962602035538" "computed mass accuracy=0.45553702175405675" "computed mass error=9.618400002864291E-5" "SPLASH=splash10-03di-5190000000-5c33622b11400187c9f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NC1CCCCC1" "computed InChI=InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" "isotope=M + 0" "scan number=900" "retention time=5.10005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.96249645333609" "computed normalized entropy=0.3647122184634049" "computed mass accuracy=2.2433207508825226" "computed mass error=2.2458400000857637E-4" "SPLASH=splash10-0udi-2900000000-05d659d8adef6ac8b36e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=C4CCN(C)CC4" "computed InChI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3" "isotope=M + 0" "retention time=2.309133" "scan number=339" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2902305714124869" "computed normalized entropy=0.3757237562584132" "computed mass accuracy=1.9976535019106558" "computed mass error=-5.756720000249516E-4" "SPLASH=splash10-000i-1190000000-8334394b7f15c433959b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CSCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" "isotope=M + 0" "retention time=9.8493" "scan number=2005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.101357030399698" "computed normalized entropy=0.3972305815014599" "computed mass accuracy=0.017608451267416985" "computed mass error=-3.927999983943664E-6" "SPLASH=splash10-001i-3910000000-b98f7147d7c9848d4a07" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CS(=O)(=O)O" "computed InChI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" "isotope=M + 0" "scan number=1612" "retention time=8.921717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.400750459262215" "computed normalized entropy=0.47572745408320954" "computed mass accuracy=0.18043453467831255" "computed mass error=3.0676000022822336E-5" "SPLASH=splash10-00di-0900000000-408fe7d5ef4b3a6a2f36" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CS" "computed InChI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" "isotope=M + 0" "retention time=5.3146" "scan number=1127" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6473062761866941" "computed normalized entropy=0.6242025353904876" "computed mass accuracy=1.430304063264044" "computed mass error=1.7453599998873415E-4" "SPLASH=splash10-056r-9200000000-e6a2bbad9d47779709ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CSSCC(N)C(=O)O" "computed InChI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" "isotope=M + 0" "scan number=1152" "retention time=9.9699" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5243378025441066" "computed normalized entropy=0.6937560312529001" "computed mass accuracy=1.3478111510745963" "computed mass error=-3.2486399999243076E-4" "SPLASH=splash10-00di-4900000000-e0431eb627b083c70be9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" "isotope=M + 0" "retention time=6.721567" "scan number=1119" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.09763671154770126" "computed normalized entropy=0.06066509978010666" "computed mass accuracy=1.6244504129034567" "computed mass error=-3.965159999665957E-4" "SPLASH=splash10-03di-0900000000-9117f5bfdd15c1f892c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "computed InChI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=9.480233" "scan number=1726" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32816435529142696" "computed normalized entropy=0.16864311820910224" "computed mass accuracy=1.3177797726090745" "computed mass error=-4.270379999979923E-4" "SPLASH=splash10-03di-0900000000-1147ea8c976ef465685d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=6.8491" "scan number=1264" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.12302470234911607" "computed normalized entropy=0.053428949368011125" "computed mass accuracy=0.805087904999809" "computed mass error=-1.965159999599564E-4" "SPLASH=splash10-03di-0900000000-6e24afe239c91838976b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C=CN=C(O)N1" "computed InChI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" "isotope=M + 0" "scan number=1047" "retention time=5.766667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6164256700568939" "computed normalized entropy=0.383006803365665" "computed mass accuracy=0.5552848445593015" "computed mass error=6.222000000377648E-5" "SPLASH=splash10-03di-1900000000-67fa018b5272922c3962" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C" "computed InChI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1" "isotope=M + 0" "retention time=1.162217" "scan number=119" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.6297508408863894" "computed normalized entropy=0.7468911428821193" "computed mass accuracy=1.7363741147844716" "computed mass error=-7.001879999393168E-4" "SPLASH=splash10-00ks-0239000000-39814f1452a60c4b0294" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(O)CN" "computed InChI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" "isotope=M + 0" "scan number=1986" "retention time=9.769167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.933545493305928" "computed normalized entropy=0.6255318464504408" "computed mass accuracy=0.11224485395740084" "computed mass error=-1.8307999965827548E-5" "SPLASH=splash10-0059-4900000000-741d1d9522c492f1c9f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCNCC4" "computed InChI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2" "isotope=M + 0" "scan number=797" "retention time=4.903017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.632601259846115" "computed normalized entropy=0.5071960984742129" "computed mass accuracy=1.1322833562104335" "computed mass error=-3.5228799998776594E-4" "SPLASH=splash10-0bt9-0094000000-f476add525d701a4f10a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32F)C" "computed InChI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1" "isotope=M + 0" "scan number=111" "retention time=1.134033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.550587197691309" "computed normalized entropy=0.8385682301180173" "computed mass accuracy=1.4941954345768582" "computed mass error=-5.636280000089755E-4" "SPLASH=splash10-00ds-1933000000-1e60197051bc99144df1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=BrC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C" "computed InChI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" "isotope=M + 0" "retention time=2.5596" "scan number=378" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.36626135959378603" "computed normalized entropy=0.1590652874059639" "computed mass accuracy=1.0552460023782022" "computed mass error=-3.3670799996343703E-4" "SPLASH=splash10-00di-0090000000-1b7e5a8f30a81f4a4d0b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C" "computed InChI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" "isotope=M + 0" "scan number=370" "retention time=2.541267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.37116907683424905" "computed normalized entropy=0.13706137230512885" "computed mass accuracy=1.2804391804756212" "computed mass error=-3.5228799998776594E-4" "SPLASH=splash10-001i-0090000000-0bd773634991f65c46a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3" "computed InChI=InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" "isotope=M + 0" "scan number=605" "retention time=3.871017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4600396224208665" "computed normalized entropy=0.7021306409226596" "computed mass accuracy=1.7055845271015109" "computed mass error=-4.403560000127982E-4" "SPLASH=splash10-0udj-0980000000-36f964ee0547d6beef5f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3)C" "computed InChI=InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" "isotope=M + 0" "scan number=115" "retention time=1.100617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.110885109153587" "computed normalized entropy=0.3495488649517189" "computed mass accuracy=1.8125399889743021" "computed mass error=-5.167159999928117E-4" "SPLASH=splash10-000i-0090000000-10f7cd481b5b882b38c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S1(=O)NC(=NC=2C=CC(Cl)=CC21)C" "computed InChI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)" "isotope=M + 0" "scan number=109" "retention time=1.091317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.558885765780152" "computed normalized entropy=0.512029652488233" "computed mass accuracy=1.5244421393716296" "computed mass error=-3.5214399997585133E-4" "SPLASH=splash10-001i-0590000000-c889046da4624cf3c685" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl" "computed InChI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "isotope=M + 0" "retention time=1.0831" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3449679572445583" "computed normalized entropy=0.4966554743693967" "computed mass accuracy=1.5537685351720674" "computed mass error=-4.599519999715085E-4" "SPLASH=splash10-0gb9-0090000000-2ea55fa9e4540f37edde" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C" "computed InChI=InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" "isotope=M + 0" "scan number=71" "retention time=1.072283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5566307342775224" "computed normalized entropy=0.17752567727591054" "computed mass accuracy=1.0375259107745403" "computed mass error=-3.1978800001297714E-4" "SPLASH=splash10-000i-0900000000-87b4920e2e338f4e9762" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(C)CCNC=1N=CNC2=NC=NC21" "computed InChI=InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" "isotope=M + 0" "retention time=2.9909" "scan number=484" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8840649196770254" "computed normalized entropy=0.3557738958734926" "computed mass accuracy=0.287662907630319" "computed mass error=6.38999999864609E-5" "SPLASH=splash10-00di-0290000000-b24dc56e06d86bfe2466" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(C)CCNC=1N=CNC2=NC=NC21" "computed InChI=InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" "isotope=M + 0" "retention time=3.346233" "scan number=556" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9392222463078761" "computed normalized entropy=0.33875281926024137" "computed mass accuracy=0.16251385989711098" "computed mass error=-3.610000001685876E-5" "SPLASH=splash10-00di-0290000000-7196bf9ed36fae69eeb1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C=1C=CC=CC1C(=O)OC" "computed InChI=InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" "retention time=1.044317" "isotope=M + 0" "scan number=103" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8209907239666365" "computed normalized entropy=0.5353969557264341" "computed mass accuracy=0.4347266630279903" "computed mass error=-8.479999999622123E-5" "SPLASH=splash10-03di-0900000000-dc00b0f2ac7b7cebe378" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)C" "computed InChI=InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" "isotope=M + 0" "retention time=1.710033" "scan number=232" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1496979191329566" "computed normalized entropy=0.5908278548683781" "computed mass accuracy=7.8230028333946136" "computed mass error=6.181879999900275E-4" "SPLASH=splash10-03fr-9000000000-2358bb967e03c119bbc2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCC" "computed InChI=InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3" "isotope=M + 0" "scan number=56" "retention time=0.9576833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8381220052893624" "computed normalized entropy=0.32675966987466365" "computed mass accuracy=0.730149967777192" "computed mass error=-2.856959999917308E-4" "SPLASH=splash10-0002-2900000000-7f6de496fd6b83e0369b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(C(=O)OCC)(C=4C=CC=CC4)CC3" "computed InChI=InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3" "isotope=M + 0" "retention time=1.411367" "scan number=167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5999247733517328" "computed normalized entropy=0.4430797963446725" "computed mass accuracy=1.884740700989225" "computed mass error=-8.542639999973289E-4" "SPLASH=splash10-0udi-1100900000-4fca2a973c93f8a0fb0d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(C=2C=CC=CC2)=C1C=3C=CC=CC3" "computed InChI=InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H" "isotope=M + 0" "scan number=91" "retention time=1.01245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7478884775290071" "computed normalized entropy=0.3118937203025605" "computed mass accuracy=1.646416048673704" "computed mass error=-3.409400000009555E-4" "SPLASH=splash10-0a4i-0290000000-a6e44fdbbef4b0e69379" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C(SSC(=S)N(CC)CC)N(CC)CC" "computed InChI=InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" "isotope=M + 0" "retention time=0.9267" "scan number=76" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2635952870189253" "computed normalized entropy=0.44599369463998023" "computed mass accuracy=2.0488955677142426" "computed mass error=-6.086399999958303E-4" "SPLASH=splash10-014i-3900000000-c8f6e840c985bb3e16ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)C4=C(C)C(OC(=O)C(O)C(N=C(O)OC(C)(C)C)C=5C=CC=CC5)CC1(O)C4(C)C)C)C=6C=CC=CC6" "computed InChI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" "isotope=M + 0" "retention time=1.336783" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.27131795390413" "computed normalized entropy=0.8734177953174648" "computed mass accuracy=0.10066879134551851" "computed mass error=-8.1376000025557E-5" "SPLASH=splash10-0a59-1941000000-dc131ee4f7ebe422a427" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(OCCN(C)CCC2=CC=C(C=C2)NS(=O)(=O)C)C=C1)C" "computed InChI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" "isotope=M + 0" "retention time=3.3802" "scan number=518" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.651297780007273" "computed normalized entropy=0.5608191549191993" "computed mass accuracy=1.1058881003079513" "computed mass error=-4.889639999987594E-4" "SPLASH=splash10-0007-0910600000-124ded2577ecaa05dc5d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54" "computed InChI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?" "isotope=M + 0" "retention time=1.902617" "scan number=254" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7992945228069483" "computed normalized entropy=0.2668110664838231" "computed mass accuracy=1.7484017575940685" "computed mass error=-5.684999999289175E-4" "SPLASH=splash10-004i-0309000000-e56b94e8ef51422e6e91" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC(OC)=C(OC)C=C2CC1CC3CCN(CC=4C=CC=CC4)CC3" "computed InChI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" "isotope=M + 0" "scan number=353" "retention time=2.443233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2144881756133499" "computed normalized entropy=0.35366706492880967" "computed mass accuracy=1.104061420992061" "computed mass error=-4.197879999878751E-4" "SPLASH=splash10-001i-1009000000-2c3ae62423683648a2ed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN" "computed InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "isotope=M + 0" "scan number=1158" "retention time=6.397217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6321399124517229" "computed normalized entropy=0.24645317484058835" "computed mass accuracy=0.354295193196474" "computed mass error=-5.4591999997910534E-5" "SPLASH=splash10-000i-0900000000-45250995def79d0209bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(CC)CC(CCN2CCOCC2)C1(C=3C=CC=CC3)C=4C=CC=CC4" "computed InChI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3" "isotope=M + 0" "retention time=1.639283" "scan number=208" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.942335250660024" "computed normalized entropy=0.5604394867742076" "computed mass accuracy=1.3295098716930787" "computed mass error=-5.041999999662039E-4" "SPLASH=splash10-004l-3259000000-d7028a9539a0a01ed337" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1" "computed InChI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" "isotope=M + 0" "retention time=2.263433" "scan number=321" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8914605841197112" "computed normalized entropy=0.5060534443353017" "computed mass accuracy=1.3930581947023812" "computed mass error=-3.902919999632104E-4" "SPLASH=splash10-001i-1390000000-e1d63dada26acd09f432" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" "isotope=M + 0" "retention time=6.016984" "scan number=996" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4328495584231935" "computed normalized entropy=0.7558072105881277" "computed mass accuracy=0.6188161659359079" "computed mass error=-3.3674799999516836E-4" "SPLASH=splash10-03n9-3209000000-1c86ad2c70c2bc800922" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=CC1C(OCCN(C)C)(C=2C=CC=CC2)C" "computed InChI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3" "isotope=M + 0" "retention time=2.451517" "scan number=353" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8488491872343501" "computed normalized entropy=0.32164863480176903" "computed mass accuracy=1.804425105096704" "computed mass error=-4.893240000001242E-4" "SPLASH=splash10-001i-1900000000-b43c4fefde459be048cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CC=C(N3C(O)=NC=4C=CC=CC43)CC2" "computed InChI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)" "retention time=3.477767" "isotope=M + 0" "scan number=541" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0580515864921691" "computed normalized entropy=0.5088152589456509" "computed mass accuracy=1.5286697250248944" "computed mass error=-5.811639999819818E-4" "SPLASH=splash10-014l-0900000000-11decc59c378d2bc1389" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCNC" "computed InChI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" "isotope=M + 0" "scan number=384" "retention time=2.598367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.969242718949109" "computed normalized entropy=0.7677511110387056" "computed mass accuracy=1.379378355649079" "computed mass error=-4.112279999048951E-4" "SPLASH=splash10-0002-1690000000-af53dbab041cff49f66e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(C=C1)NS(=O)(=O)C)C2CCN(CCC3=NC(=CC=C3)C)CC2" "computed InChI=InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3" "isotope=M + 0" "retention time=2.917283" "scan number=438" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9620471877603275" "computed normalized entropy=0.3750745350826109" "computed mass accuracy=1.7124603944672685" "computed mass error=-6.887240000423844E-4" "SPLASH=splash10-0002-0090300000-d8e648758d874b7a42ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2[Se]N1C=3C=CC=CC3" "computed InChI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H" "isotope=M + 0" "scan number=92" "retention time=1.015267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9369556751035906" "computed normalized entropy=0.2754781831114144" "computed mass accuracy=2.576919941317952" "computed mass error=-7.112079999842535E-4" "SPLASH=splash10-004i-0190000000-e43bceacac91124c7d1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C(O)CC2N(C)C1CC2" "computed InChI=InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1" "isotope=M + 0" "scan number=1373" "retention time=7.521533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8244775624206998" "computed normalized entropy=0.2973674226571411" "computed mass accuracy=0.9098807545590437" "computed mass error=-1.693399999567191E-4" "SPLASH=splash10-000i-0900000000-4829652a85d384274519" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC(=CC1)C2(C=3C=CC=CC3)C(=CC)N(C)C(C)C2" "computed InChI=InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-" "isotope=M + 0" "retention time=1.904083" "scan number=280" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.50794887894744" "computed normalized entropy=0.19247360534660785" "computed mass accuracy=1.8898464287432464" "computed mass error=-5.25736000042798E-4" "SPLASH=splash10-004i-0090000000-5ef7a819189d60899aff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCC=2C=CC=CC2" "computed InChI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1" "isotope=M + 0" "retention time=7.065883" "scan number=1190" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8815751574376431" "computed normalized entropy=0.5920526390931651" "computed mass accuracy=1.425839685590858" "computed mass error=-4.978679999680935E-4" "SPLASH=splash10-0a4i-0595000000-9e5bb8e40b79ae29116a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(CC)CC3)C4CC4" "computed InChI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)" "isotope=M + 0" "retention time=3.312683" "scan number=503" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4673332175122469" "computed normalized entropy=0.47470497078357415" "computed mass accuracy=1.098876812476182" "computed mass error=-3.95783999977084E-4" "SPLASH=splash10-03xr-0019000000-b07298e949fbbdebbf06" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" "isotope=M + 0" "scan number=2034" "retention time=10.16848" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.949921563347673" "computed normalized entropy=0.6991151028659051" "computed mass accuracy=5.116574422417658" "computed mass error=0.0015712120000443974" "SPLASH=splash10-001i-7950000000-d55822e72ed8c6f5179c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" "isotope=M + 0" "retention time=5.923417" "scan number=988" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6881263575927825" "computed normalized entropy=0.7756293130764039" "computed mass accuracy=0.6188161661448217" "computed mass error=-3.367480001088552E-4" "SPLASH=splash10-03ki-6509000000-21201a5920c1445ca42f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C2COC3=CC(O)=CC=C3C2" "computed InChI=InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2" "isotope=M + 0" "retention time=1.190767" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8056511630656227" "computed normalized entropy=0.5000532293306468" "computed mass accuracy=0.7005636329183899" "computed mass error=-1.7030799995154666E-4" "SPLASH=splash10-05ai-0900000000-1811ed238fb3b2db707a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(CC1=CN=C([S-])N1)[N+](C)(C)C" "computed InChI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1" "isotope=M + 0" "retention time=7.744367" "scan number=1383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5508188541490544" "computed normalized entropy=0.6467416954115897" "computed mass accuracy=0.7549905343356078" "computed mass error=-1.7371999999227228E-4" "SPLASH=splash10-0040-2950000000-9a1840786e3c657ac3c3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CCCCCCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-" "isotope=M + 0" "scan number=104" "retention time=1.060333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.524423907949954" "computed normalized entropy=0.8268094273117742" "computed mass accuracy=0.41672676363334543" "computed mass error=-1.4099599997052792E-4" "SPLASH=splash10-007a-9614000000-1885b5bbcf224ec25d3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C" "computed InChI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" "isotope=M + 0" "scan number=316" "retention time=2.202367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8150502530111474" "computed normalized entropy=0.4954332500255999" "computed mass accuracy=1.7452751709489875" "computed mass error=-5.675119999750677E-4" "SPLASH=splash10-004i-0549000000-bbff09a316de958f2469" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)CCC1=CC=C(OCC(O)CNC(C)C)C=C1" "computed InChI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3" "isotope=M + 0" "retention time=3.134533" "scan number=472" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8005616051351987" "computed normalized entropy=0.5293905066618831" "computed mass accuracy=1.4662447685970443" "computed mass error=-4.342800000358693E-4" "SPLASH=splash10-0002-2190000000-d34776619e2ed2a6e026" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1" "isotope=M + 0" "retention time=1.347" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8604994944909348" "computed normalized entropy=0.6566746900278679" "computed mass accuracy=1.9890945745447028" "computed mass error=-6.884679999643595E-4" "SPLASH=splash10-0002-0900000000-359008da8ccf52f6d76f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCN" "computed InChI=InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" "isotope=M + 0" "scan number=1369" "retention time=7.149317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.06875476585075252" "computed normalized entropy=0.09919215973036251" "computed mass accuracy=12.409699454478933" "computed mass error=7.701560000015206E-4" "SPLASH=splash10-03di-9000000000-5a5419a3f3cf08e9f6ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(OCC)CCC" "computed InChI=InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" "isotope=M + 0" "retention time=4.880084" "scan number=892" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5242697937392213" "computed normalized entropy=0.2521204771718181" "computed mass accuracy=49.58461018133951" "computed mass error=-0.0058056240000041726" "SPLASH=splash10-014i-1900000000-8f0d9be5ef3deaa6a30f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C1=CN=CN1C(C=2C=CC=CC2)C" "computed InChI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1" "isotope=M + 0" "scan number=87" "retention time=0.98275" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2171823452572434" "computed normalized entropy=0.5076044642420009" "computed mass accuracy=1.4431311628296022" "computed mass error=-3.53751999995211E-4" "SPLASH=splash10-0006-1900000000-bdb6e09c1eb8e7be8faa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(O)C(OC)=C7)C12" "computed InChI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" "isotope=M + 0" "scan number=144" "retention time=1.297233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.494037866186704" "computed normalized entropy=0.37282596607949203" "computed mass accuracy=0.962479060192477" "computed mass error=-5.670839999538657E-4" "SPLASH=splash10-004r-0790000000-d829f0028cc220540c62" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C" "computed InChI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1" "isotope=M + 0" "retention time=0.9832333" "scan number=85" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.93108135978679" "computed normalized entropy=0.7892889399041725" "computed mass accuracy=2.03916559514419" "computed mass error=-6.060079999770096E-4" "SPLASH=splash10-006t-1940000000-678de2460858be90d196" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C2=CC=C(F)C=C2)C(C3=CC=C(O)C=C3)C1CCC(O)C4=CC=C(F)C=C4" "computed InChI=InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" "isotope=M + 0" "scan number=92" "retention time=1.028667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4954188515719997" "computed normalized entropy=0.4705454757537179" "computed mass accuracy=1.526181771071788" "computed mass error=-6.259720000230118E-4" "SPLASH=splash10-000i-0900000000-2d89bb9abe5b1c1d5cea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(COC(=O)C)CCN1C=NC2=CNC(=N)N=C21)C" "computed InChI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)" "isotope=M + 0" "scan number=158" "retention time=1.376167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8794966501107728" "computed normalized entropy=0.5838984640507934" "computed mass accuracy=2.4215040065133233" "computed mass error=-7.800879999990684E-4" "SPLASH=splash10-00di-1459000000-1e46eb3c04ea43172611" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)NC(=N)CCSCC=1N=C(SC1)NC(=N)N" "computed InChI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)" "isotope=M + 0" "retention time=5.593033" "scan number=998" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2661308895430232" "computed normalized entropy=0.398398188681531" "computed mass accuracy=0.9221069309574595" "computed mass error=-3.11720000013338E-4" "SPLASH=splash10-000i-1910000000-197b623022ea73f8ee44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)OCC(C=1C=CC=CC1)COC(=N)O" "computed InChI=InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)" "isotope=M + 0" "scan number=130" "retention time=1.19745" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9509924025819135" "computed normalized entropy=0.4130107527732408" "computed mass accuracy=1.810639968937332" "computed mass error=-4.3292799998084774E-4" "SPLASH=splash10-014i-0900000000-9e68585cd18e7bbcc1f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C=1C=CC=C(C1)CC(NCC)C" "computed InChI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" "isotope=M + 0" "retention time=2.33425" "scan number=365" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0675534812879763" "computed normalized entropy=0.44520438127480416" "computed mass accuracy=1.5515934146160124" "computed mass error=-3.6017199997218086E-4" "SPLASH=splash10-0a59-0960000000-89cd96ada4fa63c405a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C=1C=CC=C(C1)CC(NCC)C" "computed InChI=InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" "isotope=M + 0" "retention time=2.6145" "scan number=421" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0425386944685855" "computed normalized entropy=0.4527688021783268" "computed mass accuracy=0.6900081247106726" "computed mass error=-1.6017199999396325E-4" "SPLASH=splash10-0a59-0960000000-664edaae5fd4931ad0b4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C(O)=C(O)C=C2C1CCNCC2C3=CC=C(O)C=C3" "computed InChI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" "isotope=M + 0" "scan number=936" "retention time=5.679883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.229050616875081" "computed normalized entropy=0.6127829057505396" "computed mass accuracy=1.1338278303390188" "computed mass error=-3.4705199999507386E-4" "SPLASH=splash10-0a4i-0937000000-6e322f667a6df93afd78" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C(OC1=CC=C(OC2=NC=3C=CC(Cl)=CC3O2)C=C1)C" "computed InChI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1" "isotope=M + 0" "scan number=95" "retention time=1.01495" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.184434450670606" "computed normalized entropy=0.564278229034225" "computed mass accuracy=0.763071674657514" "computed mass error=-2.7629199996681564E-4" "SPLASH=splash10-000i-0293000000-5c5f435d458fbd50d492" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" "isotope=M + 0" "scan number=186" "retention time=1.417817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5586806655382706" "computed normalized entropy=0.49045131037557665" "computed mass accuracy=0.947376515518114" "computed mass error=-1.847999999995409E-4" "SPLASH=splash10-004j-0900000000-4432221023365bb85f8a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC2CCC3C(CCC4(C)C(C(O)=NC(C)(C)C)CCC34)C2(C=C1)C" "computed InChI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1" "isotope=M + 0" "scan number=123" "retention time=1.172517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5520741408802848" "computed normalized entropy=0.19911865631275547" "computed mass accuracy=1.753065960720235" "computed mass error=-6.543920000012804E-4" "SPLASH=splash10-00di-0009000000-b554e415a541210386ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC=6C(=NC=NC65)N)C(O)C4O)C)C" "computed InChI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" "isotope=M + 0" "scan number=1760" "retention time=9.524317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9178079575985345" "computed normalized entropy=0.5533624059609594" "computed mass accuracy=1.1583035845032201" "computed mass error=-9.106160000555974E-4" "SPLASH=splash10-000i-0907500000-2fdc9de207deb70c583b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)C=2C=CC=3N=C(N=C(O)OC)NC3C2" "computed InChI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)" "isotope=M + 0" "scan number=116" "retention time=1.158467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8737370966807065" "computed normalized entropy=0.30839085892127227" "computed mass accuracy=2.3733877375617545" "computed mass error=-7.454639999764368E-4" "SPLASH=splash10-01q9-0096000000-71590ed09e2be7621eb8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C=1N=CN2C3=CC=C(F)C=C3C(=O)N(C)CC12" "computed InChI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3" "isotope=M + 0" "scan number=106" "retention time=1.07695" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1167287218799395" "computed normalized entropy=0.38636162245536915" "computed mass accuracy=2.287104766865389" "computed mass error=-6.955279999942832E-4" "SPLASH=splash10-004i-0091000000-4894fd03332e3603d2f6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(=CC2C(=NC1)C=3C=CC=CC3F)N(=O)=O)C" "computed InChI=InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3" "isotope=M + 0" "scan number=102" "retention time=1.045217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9719728219493498" "computed normalized entropy=0.5066967821989852" "computed mass accuracy=61.61649521569191" "computed mass error=0.019354536000037115" "SPLASH=splash10-0ik9-1198000000-702cdd333291cf6b2941" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)C=3C=CC=CC3C2" "computed InChI=InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" "isotope=M + 0" "retention time=6.66255" "scan number=1180" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0312139621783558" "computed normalized entropy=0.46932569971001165" "computed mass accuracy=24.09794022665545" "computed mass error=-0.004026319999979933" "SPLASH=splash10-014i-0900000000-bae5ebbf26f7b3b05ff3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C2C(N=C(C=3C=CC=CC3C2)N4CCN(C)CC4)=C1" "computed InChI=InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3" "isotope=M + 0" "retention time=2.299833" "scan number=330" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1856142742531774" "computed normalized entropy=0.4276199584680566" "computed mass accuracy=1.6180112318265647" "computed mass error=-5.018599999857543E-4" "SPLASH=splash10-0ik9-1098000000-b740443c0d09a8103063" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(CCO)CC4" "computed InChI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2" "isotope=M + 0" "retention time=2.74225" "scan number=408" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8963745111200723" "computed normalized entropy=0.5291933832885194" "computed mass accuracy=1.4699662124441482" "computed mass error=-6.441119999180955E-4" "SPLASH=splash10-0079-1900700000-e051f8a0d405a81c26b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CCN(CC)CC" "computed InChI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3" "isotope=M + 0" "scan number=379" "retention time=2.40725" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4498107040405985" "computed normalized entropy=0.44498703065471884" "computed mass accuracy=1.4021503094021628" "computed mass error=-5.442560000119556E-4" "SPLASH=splash10-014i-0019000000-88202e644eb05742ff9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CCN(CC)CC" "computed InChI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3" "isotope=M + 0" "scan number=429" "retention time=2.653567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.354272812214388" "computed normalized entropy=0.4448227398274855" "computed mass accuracy=0.886895887740027" "computed mass error=-3.4425600006215973E-4" "SPLASH=splash10-014i-0009000000-88156f2b71e55602814c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1=CC=C(C=C1)C(=NOCCN)CCCCOC" "computed InChI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" "isotope=M + 0" "retention time=2.930917" "scan number=441" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7604794252778824" "computed normalized entropy=0.5283227424673638" "computed mass accuracy=2.1574366127574134" "computed mass error=-6.885719999445428E-4" "SPLASH=splash10-00di-9020000000-e8c5b6c89133c7dbc1f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN1C=2C(O)=NC(=N)NC2NCC1CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O" "computed InChI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" "isotope=M + 0" "retention time=7.916283" "scan number=1427" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.386966060513055" "computed normalized entropy=0.4364199395455817" "computed mass accuracy=0.784684402013793" "computed mass error=-3.720760000192058E-4" "SPLASH=splash10-004i-0029000000-29fa3811c1ed730e80bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3" "computed InChI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" "isotope=M + 0" "retention time=1.181983" "scan number=129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5465248048400309" "computed normalized entropy=0.19711715641638028" "computed mass accuracy=0.5012027990762151" "computed mass error=-1.348640000173873E-4" "SPLASH=splash10-014i-0090000000-94bd2db34ebd3f2ce7cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=NC1=CC(=CC=C1O)C(O)CNC(C)CC2=CC=C(OC)C=C2" "computed InChI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)" "isotope=M + 0" "retention time=5.1829" "scan number=843" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2420009216854813" "computed normalized entropy=0.4706229409069145" "computed mass accuracy=1.689690865898469" "computed mass error=-5.832479999980933E-4" "SPLASH=splash10-0002-0902000000-43cf74d3639827740603" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C" "computed InChI=InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1" "isotope=M + 0" "scan number=107" "retention time=1.067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.082748742712923" "computed normalized entropy=0.8074664286285971" "computed mass accuracy=0.7818508739561079" "computed mass error=-5.155759999979637E-4" "SPLASH=splash10-0a4i-1920000000-bfcc210f3c5ca08c1236" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C1=CC=C(OC(=O)CCCCCNC(=N)N)C=C1" "computed InChI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)" "isotope=M + 0" "retention time=3.447183" "scan number=536" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7040865381343344" "computed normalized entropy=0.5230313215854436" "computed mass accuracy=1.651943846980854" "computed mass error=-5.322160000673648E-4" "SPLASH=splash10-00di-2309000000-32464011135f550014e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(N)C(O)C1O" "computed InChI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1" "isotope=M + 0" "scan number=1517" "retention time=8.4226" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9788451291378526" "computed normalized entropy=0.6984455065091592" "computed mass accuracy=0.2694037200110294" "computed mass error=-4.8515999964138246E-5" "SPLASH=splash10-03di-4900000000-3129dc44262f081592e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3" "computed InChI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1" "isotope=M + 0" "retention time=4.6172" "scan number=744" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.089064231112011" "computed normalized entropy=0.5974716754897651" "computed mass accuracy=1.8029358105600468" "computed mass error=-5.195319999415915E-4" "SPLASH=splash10-01p9-0090000000-eec77202fba59154d2f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCN" "computed InChI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" "isotope=M + 0" "scan number=1369" "retention time=7.673567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0693116738493844" "computed normalized entropy=0.5967942082706429" "computed mass accuracy=2.8391413929406006" "computed mass error=2.9547199999058193E-4" "SPLASH=splash10-000i-9000000000-85dc73c530e64347239f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CS" "computed InChI=InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1" "isotope=M + 0" "retention time=8.981033" "scan number=1651" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2191826573100726" "computed normalized entropy=0.6982835331858138" "computed mass accuracy=0.7227153564169501" "computed mass error=1.8145199999253236E-4" "SPLASH=splash10-0089-3920000000-8471b094c917914775e4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1" "scan number=1755" "isotope=M + 0" "retention time=9.5454" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7811457456450064" "computed normalized entropy=0.5680590117488686" "computed mass accuracy=0.7651199410264303" "computed mass error=-2.1126399997228873E-4" "SPLASH=splash10-001j-1910000000-465e8c5b07de4a3f3c12" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC(C)C" "computed InChI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1" "isotope=M + 0" "retention time=8.013117" "scan number=1410" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9033042160618876" "computed normalized entropy=0.6251569022710523" "computed mass accuracy=0.37427568787316173" "computed mass error=-9.773999994422411E-5" "SPLASH=splash10-001r-9820000000-7a499f483ff86381b6c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCSC" "computed InChI=InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1" "isotope=M + 0" "scan number=1518" "retention time=8.428166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.242434056872655" "computed normalized entropy=0.7055997716146754" "computed mass accuracy=0.7835021552238801" "computed mass error=-2.186759999744936E-4" "SPLASH=splash10-0ue9-2910000000-3877dfc189a1370458e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1" "isotope=M + 0" "scan number=1566" "retention time=8.520133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.152179247753374" "computed normalized entropy=0.7184150822663914" "computed mass accuracy=0.521644773925741" "computed mass error=-1.622959999849627E-4" "SPLASH=splash10-00m0-0910000000-aa63925629601d435f15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C)CCC=C(C)C" "computed InChI=InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+" "isotope=M + 0" "scan number=201" "retention time=1.304" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3369957182693706" "computed normalized entropy=0.6805487554575071" "computed mass accuracy=0.03401089030100438" "computed mass error=-5.751999992753554E-6" "SPLASH=splash10-0ab9-2900000000-faa27581889fc1f7268c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(C)CN1C(O)=NCCC2=CC=C(C=C2)S(=O)(=O)NC(O)=NC3CCC(C)CC3)CC" "computed InChI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" "isotope=M + 0" "scan number=99" "retention time=1.049783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0997159345739078" "computed normalized entropy=0.6832919282426414" "computed mass accuracy=0.9510540644134826" "computed mass error=-4.6718799995915106E-4" "SPLASH=splash10-0079-0709000000-c5b1519e7c1d4be3fe0f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)" "isotope=M + 0" "scan number=1728" "retention time=9.544333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.682036001600151" "computed normalized entropy=0.6211243797901315" "computed mass accuracy=0.7651199410264303" "computed mass error=-2.1126399997228873E-4" "SPLASH=splash10-001i-1900000000-4592df0ae73333f7ff5f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(=O)O)C(O)C" "computed InChI=InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1" "isotope=M + 0" "retention time=9.069067" "scan number=1651" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.129915173968076" "computed normalized entropy=0.7109831518559728" "computed mass accuracy=0.45053551055685337" "computed mass error=-1.1223199996379662E-4" "SPLASH=splash10-00e9-3940000000-d728df5840a627a31266" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(O)=NC(C(=O)O)CC=1C=CC=CC1)C(C)C" "computed InChI=InChI=1S/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t13-,14-,16-/m0/s1" "isotope=M + 0" "scan number=1402" "retention time=7.658216" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.235106612902341" "computed normalized entropy=0.6707591344040349" "computed mass accuracy=0.4099066178095087" "computed mass error=-1.6158400001131668E-4" "SPLASH=splash10-0v59-1940000000-1461b0de4c0d8b880807" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" "isotope=M + 0" "scan number=1442" "retention time=8.02405" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4224192691668196" "computed normalized entropy=0.5545603717394837" "computed mass accuracy=994325.6376375657" "computed mass error=-178.04335207999995" "SPLASH=splash10-000i-1900000000-84539cf80b3d299f5133" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(N)C(O)C1O" "computed InChI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" "isotope=M + 0" "retention time=10.06347" "scan number=1818" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8357982617270325" "computed normalized entropy=0.695626518274489" "computed mass accuracy=0.8496799888302375" "computed mass error=2.2096200007126754E-4" "SPLASH=splash10-004i-2920000000-a3f5bb146fc997ac4df0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" "isotope=M + 0" "scan number=1721" "retention time=9.6081" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5695602676153682" "computed normalized entropy=0.5660992036162615" "computed mass accuracy=0.4036744201728935" "computed mass error=1.0537399998611363E-4" "SPLASH=splash10-0002-9100000000-c3c0c0e00a97a31732d3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" "isotope=M + 0" "scan number=1157" "retention time=9.858417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5044846878627083" "computed normalized entropy=0.7235041994243031" "computed mass accuracy=0.020587119658792685" "computed mass error=5.373999954372266E-6" "SPLASH=splash10-002b-9400000000-94c782ef2deb98d1ad37" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "retention time=8.718066" "scan number=1568" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2375214349007435" "computed normalized entropy=0.5951220123750324" "computed mass accuracy=0.9034697346630093" "computed mass error=-1.3376799995512556E-4" "SPLASH=splash10-001i-9500000000-2af36a9f4b224d739059" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(=N)O" "computed InChI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "retention time=8.520683" "scan number=1530" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.404106782606259" "computed normalized entropy=0.5474208598004706" "computed mass accuracy=0.8035285085834913" "computed mass error=-1.1817999998697815E-4" "SPLASH=splash10-000t-3900000000-5f45aa61fdacd56fec6e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O" "computed InChI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" "isotope=M + 0" "scan number=2034" "retention time=10.16848" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.19614018836995" "computed normalized entropy=0.7102834169729157" "computed mass accuracy=1.0412705620960963" "computed mass error=-6.384640000760555E-4" "SPLASH=splash10-053r-0793100000-4101ad4293fdc75ca1c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS" "computed InChI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=8.984417" "scan number=1810" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3821934342947593" "computed normalized entropy=0.6873557308190595" "computed mass accuracy=2.214492889024909" "computed mass error=-6.822639999768398E-4" "SPLASH=splash10-004i-5910000000-a648020c9c2b60c86d1f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CN=C(O)CN" "computed InChI=InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)" "isotope=M + 0" "retention time=9.181167" "scan number=1687" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6034268646736636" "computed normalized entropy=0.6075756091692874" "computed mass accuracy=0.16746439152193526" "computed mass error=-3.18319999621508E-5" "SPLASH=splash10-00li-6900000000-83bbd0bfe8f14b04726b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)CC" "computed InChI=InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)" "isotope=M + 0" "retention time=7.667517" "scan number=1345" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4186397573350604" "computed normalized entropy=0.6161074184191849" "computed mass accuracy=0.695989657655689" "computed mass error=1.316280000196457E-4" "SPLASH=splash10-001c-7900000000-a135fc2179296190ce68" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)CC(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1" "isotope=M + 0" "scan number=1386" "retention time=7.606033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2043042927683363" "computed normalized entropy=0.5230227088816867" "computed mass accuracy=0.6959896578059702" "computed mass error=1.316280000480674E-4" "SPLASH=splash10-001c-6900000000-278042420c293c9cab52" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCC(=O)O" "computed InChI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" "isotope=M + 0" "retention time=8.51715" "scan number=1513" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0743998183598336" "computed normalized entropy=0.5996339557913529" "computed mass accuracy=11629.553163904642" "computed mass error=-2.0128849280000054" "SPLASH=splash10-0a4i-0900000000-e26f990ec736952e38ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1)C" "computed InChI=InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1" "isotope=M + 0" "retention time=7.893784" "scan number=1453" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1095509822757164" "computed normalized entropy=0.4097231956128861" "computed mass accuracy=1.7627826472811956" "computed mass error=-5.467080000016722E-4" "SPLASH=splash10-000f-0900000000-7267cfbe8aa0a08a0d6b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1" "isotope=M + 0" "retention time=8.070983" "scan number=1467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6461187420704162" "computed normalized entropy=0.6237525511847822" "computed mass accuracy=0.97417675440577" "computed mass error=-2.3292800000263014E-4" "SPLASH=splash10-00li-0900000000-829ae3babbd3ab661a7c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)C" "computed InChI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)" "isotope=M + 0" "scan number=1400" "retention time=7.905433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3482532392522697" "computed normalized entropy=0.5256451693013544" "computed mass accuracy=0.4665240499708871" "computed mass error=8.169200003749211E-5" "SPLASH=splash10-0100-5900000000-40ceeb241fd655b4246d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN" "computed InChI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "isotope=M + 0" "retention time=8.331966" "scan number=1472" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6877855156113155" "computed normalized entropy=0.8673501787483301" "computed mass accuracy=8.227256390060226" "computed mass error=6.255999999922324E-4" "SPLASH=splash10-01t9-9000000000-2e0fd3dfafd281c45b45" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" "scan number=157" "isotope=M + 0" "retention time=1.318183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44096683228860456" "computed normalized entropy=0.17192028801887063" "computed mass accuracy=0.8751506179732276" "computed mass error=-2.494839999940268E-4" "SPLASH=splash10-000i-0090000000-2c13e98fef513810911f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCCC1C(O)=NNC(=N)O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3)CC4=CNC=5C=CC=CC54)CO)CC6=CC=C(O)C=C6)COC(C)(C)C)CC(C)C)CCCNC(=N)N" "computed InChI=InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1" "isotope=M + 0" "scan number=1330" "retention time=7.82905" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0455783572797666" "computed normalized entropy=0.5971878676397273" "computed mass accuracy=1.3510589951990064" "computed mass error=-0.001715368000077433" "SPLASH=splash10-016r-0190000000-0d8901ee5b10d547372f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)N1CCN(C(=O)CC2=CC=C(Cl)C(Cl)=C2)C(C1)CN3CCCC3" "computed InChI=InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3" "retention time=2.5567" "isotope=M + 0" "scan number=378" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0412422804800072" "computed normalized entropy=0.3675128393223278" "computed mass accuracy=0.6592547393652927" "computed mass error=-2.7302000000872795E-4" "SPLASH=splash10-0006-0109200000-a0941d1477b9b09d4221" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1CC2N(C)C(CCC2)C1)C3=NN(C=4C=CC=CC34)C" "computed InChI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+" "isotope=M + 0" "scan number=651" "retention time=4.1201" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1052311907837418" "computed normalized entropy=0.39862788949487704" "computed mass accuracy=1.556146867644021" "computed mass error=-4.873880000104691E-4" "SPLASH=splash10-03dr-0609000000-41d2a9a0ecc7706742e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=N)N" "computed InChI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" "isotope=M + 0" "scan number=1468" "retention time=8.162017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5543484099284974" "computed normalized entropy=0.6255158156790745" "computed mass accuracy=2.5201801774757766" "computed mass error=2.9753600000503866E-4" "SPLASH=splash10-014j-6900000000-612c2bd09cea9bb12f9c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CNC2N1" "computed InChI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" "isotope=M + 0" "retention time=6.403183" "scan number=1151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.39504990654699595" "computed normalized entropy=0.17979496070717096" "computed mass accuracy=0.09351774716595088" "computed mass error=1.4220000025488844E-5" "SPLASH=splash10-0udi-0900000000-d670ff880dbde5de6f2a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "scan number=953" "retention time=8.390017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4181319970617394" "computed normalized entropy=0.13527216250538804" "computed mass accuracy=0.6078637902104019" "computed mass error=-2.1035399998936555E-4" "SPLASH=splash10-0udi-0900000000-ed403ee1294e4bc9ea26" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=7.252733" "scan number=793" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.36460085722583424" "computed normalized entropy=0.13463592996815094" "computed mass accuracy=0.5086821907644697" "computed mass error=-1.4451599997755693E-4" "SPLASH=splash10-0udi-0900000000-14b6a10c638d8ba819ad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C=C1Cl)C" "computed InChI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1" "isotope=M + 0" "scan number=111" "retention time=1.12175" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.3586093928044445" "computed normalized entropy=0.8340644246552034" "computed mass accuracy=1.0874423772237658" "computed mass error=-4.840839999928903E-4" "SPLASH=splash10-0a4i-0953000000-02321be42677cb9e01bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CCC(O)(C3=CC=C(Cl)C=C3)CC2" "computed InChI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" "isotope=M + 0" "scan number=329" "retention time=2.305067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.242858355110628" "computed normalized entropy=0.4845547345779382" "computed mass accuracy=1.0923282652512378" "computed mass error=-4.1087599998945734E-4" "SPLASH=splash10-016r-0906000000-e4fd938b7182a8535972" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCCCCCN=C(O)C)C" "computed InChI=InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)" "isotope=M + 0" "retention time=1.5038" "scan number=181" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6404837209789453" "computed normalized entropy=0.6395774311125149" "computed mass accuracy=1.7592019064352948" "computed mass error=-3.5387999997738007E-4" "SPLASH=splash10-0zfr-0920000000-1a16f895dc1614f874dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCC" "computed InChI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" "isotope=M + 0" "retention time=4.887733" "scan number=965" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.48322817049287015" "computed normalized entropy=0.3485754425939552" "computed mass accuracy=49.58461018133951" "computed mass error=-0.0058056240000041726" "SPLASH=splash10-014i-1900000000-65957754b81b4aac0e03" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C=C1)C(F)(F)F)CCCCC(NCCC2=CN=CN2)C" "computed InChI=InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)" "isotope=M + 0" "retention time=5.301167" "scan number=868" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.647655362446196" "computed normalized entropy=0.5184479088152526" "computed mass accuracy=1.6233621350964447" "computed mass error=-6.220799999709925E-4" "SPLASH=splash10-001i-2219000000-12a33900dc7cdf043ef6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC(=C1)CCN" "computed InChI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" "isotope=M + 0" "scan number=1472" "retention time=8.2223" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.812520711816385" "computed normalized entropy=0.4175530469435302" "computed mass accuracy=0.684396941616131" "computed mass error=7.671199999492728E-5" "SPLASH=splash10-0002-9100000000-d502918bd01370131629" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "isotope=M + 0" "retention time=9.408967" "scan number=1680" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8751287995795918" "computed normalized entropy=0.3316065891252065" "computed mass accuracy=0.33655247706842" "computed mass error=-5.2527999997664665E-5" "SPLASH=splash10-03di-0900000000-5be74d1179805d5f0271" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCNC(=N)N" "computed InChI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1" "isotope=M + 0" "scan number=1681" "retention time=9.337383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8321190509891605" "computed normalized entropy=0.6466576386959187" "computed mass accuracy=0.009263244136349845" "computed mass error=-1.7519999744308734E-6" "SPLASH=splash10-001c-1900000000-60e1e9cc5a94fcbcb47a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCS" "computed InChI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" "isotope=M + 0" "retention time=9.582867" "scan number=1716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0598887963527694" "computed normalized entropy=0.5915352002070915" "computed mass accuracy=0.9149473548780284" "computed mass error=1.2447200001020065E-4" "SPLASH=splash10-000l-6900000000-74e1fededf8e98820b0a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCSSCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" "isotope=M + 0" "scan number=1739" "retention time=9.580167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5572002659659367" "computed normalized entropy=0.6266634869759752" "computed mass accuracy=0.278775377506182" "computed mass error=7.500800001025709E-5" "SPLASH=splash10-0019-3900000000-b376dfa71898ca9580d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)CC(O)(C(=O)OC1C(OC)=CC23N(CCC4=CC=5OCOC5C=C4C12)CCC3)CCCC(O)(C)C" "computed InChI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1" "isotope=M + 0" "scan number=506" "retention time=3.238883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8760948432642228" "computed normalized entropy=0.5085812281482801" "computed mass accuracy=0.10585979797326718" "computed mass error=-5.7828000080917263E-5" "SPLASH=splash10-0002-0090050000-69388493d062e0889211" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCO" "computed InChI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "retention time=8.29375" "scan number=1473" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9880549575728921" "computed normalized entropy=0.5077598048669236" "computed mass accuracy=0.6733985422187767" "computed mass error=8.085200001062276E-5" "SPLASH=splash10-00di-9100000000-0ca751f655652515b8f1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C1=CC=C(C=C1OC)CCN)C" "computed InChI=InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3" "isotope=M + 0" "retention time=4.784266" "scan number=774" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5934872460101773" "computed normalized entropy=0.20947495791492413" "computed mass accuracy=1.3986589960795537" "computed mass error=-2.547199999867189E-4" "SPLASH=splash10-014i-0900000000-6ac4de85268fb8805f16" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2" "computed InChI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1" "isotope=M + 0" "scan number=944" "retention time=5.74135" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7892693674385128" "computed normalized entropy=0.2517208813299075" "computed mass accuracy=1.1893781957594467" "computed mass error=-2.8919599998289414E-4" "SPLASH=splash10-0006-0090000000-0988974a6dc6341cd914" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=1C=CC=CC1" "computed InChI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" "isotope=M + 0" "retention time=8.706433" "scan number=1581" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7491566181375027" "computed normalized entropy=0.7596490672416708" "computed mass accuracy=26.1084079685168" "computed mass error=0.00394443999999794" "SPLASH=splash10-000i-9600000000-5ac21cfc3ded43b163b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3N(C)CCC42C5=C(OC14)C(O)=CC=C5C3" "computed InChI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1" "isotope=M + 0" "scan number=943" "retention time=5.22465" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5482931976511947" "computed normalized entropy=0.18009169216738874" "computed mass accuracy=1.9901503863709917" "computed mass error=-5.694680000374319E-4" "SPLASH=splash10-000i-0090000000-f6ae451e5f54f9343eea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCC(O)C1" "computed InChI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" "isotope=M + 0" "scan number=1611" "retention time=8.143884" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2960248972632333" "computed normalized entropy=0.5404843622510493" "computed mass accuracy=5.912575729372831" "computed mass error=7.808520000480712E-4" "SPLASH=splash10-000i-9200000000-71e25a5a8a2d81e05823" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1" "isotope=M + 0" "retention time=5.576283" "scan number=1003" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9752340212877808" "computed normalized entropy=0.3110304003538999" "computed mass accuracy=0.11197526897215446" "computed mass error=-5.207999993217527E-5" "SPLASH=splash10-0udi-1009000000-c1a4dc6e134f90f4bcaa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC=2NC=NC12" "computed InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "isotope=M + 0" "retention time=4.834983" "scan number=860" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5251109831611502" "computed normalized entropy=0.2389883076029318" "computed mass accuracy=1.3626705270069086" "computed mass error=-1.8674799997597802E-4" "SPLASH=splash10-000i-0900000000-8f10be97153579272e24" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C1=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3CC=C(C)C)C=5C=CC(OC)=CC5" "computed InChI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1" "isotope=M + 0" "retention time=4.7361" "scan number=762" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.09757687081402455" "computed normalized entropy=0.08881829542642453" "computed mass accuracy=0.43792212471498304" "computed mass error=-2.9658000005383656E-4" "SPLASH=splash10-03di-0009000000-e71ca05c14d208144440" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" "isotope=M + 0" "retention time=5.421433" "scan number=890" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8463305032104897" "computed normalized entropy=0.6516736577864484" "computed mass accuracy=0.918238837061679" "computed mass error=-4.5744399994873675E-4" "SPLASH=splash10-001l-5962000000-fbda86fc00add1bf18fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCCO" "computed InChI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3" "isotope=M + 0" "retention time=0.9637667" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.79665636590735" "computed normalized entropy=0.6830534957198464" "computed mass accuracy=1.474163519888738" "computed mass error=-5.000599999789301E-4" "SPLASH=splash10-0002-0921000000-b32f3ce99b3800e1d926" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C(O)C(N2CCC(CC=3C=CC=CC3)CC2)C" "computed InChI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3" "isotope=M + 0" "retention time=3.174617" "scan number=489" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5502910049826353" "computed normalized entropy=0.5174998509274147" "computed mass accuracy=2.008222903814864" "computed mass error=-6.551040000317698E-4" "SPLASH=splash10-056r-0209000000-da773b05bf003b3e0ca1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C=C4)CN5CCN(C)CC5" "computed InChI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" "isotope=M + 0" "scan number=872" "retention time=5.362683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.043294378409071" "computed normalized entropy=0.5399555984443053" "computed mass accuracy=1.1827889331820418" "computed mass error=-5.846120000114752E-4" "SPLASH=splash10-0006-1039500000-38fc6ec98a5b2547673a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CNC1" "computed InChI=InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" "isotope=M + 0" "scan number=789" "retention time=4.5255" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.004299110384945178" "computed normalized entropy=0.006202305232594651" "computed mass accuracy=8.774988837165226" "computed mass error=6.058720000083895E-4" "SPLASH=splash10-014i-9000000000-24794c2e6267f6a5548f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C1C=2C=CC=CC2NC1=C3C(O)=NC=4C=CC=CC43" "computed InChI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+" "isotope=M + 0" "scan number=104" "retention time=1.067817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5398542561398297" "computed normalized entropy=0.19054486569900825" "computed mass accuracy=1.1538642820674916" "computed mass error=-3.035599999634542E-4" "SPLASH=splash10-03di-0090000000-e69dc3d39c47f1b47133" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)C2" "computed InChI=InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1" "isotope=M + 0" "scan number=427" "retention time=2.883183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9560792090124849" "computed normalized entropy=0.3448326833848387" "computed mass accuracy=1.4751510793097977" "computed mass error=-4.308399999786161E-4" "SPLASH=splash10-03di-0090000000-8ce46460c66590ce65b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(O)=NC(C)(C)C" "computed InChI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1" "isotope=M + 0" "retention time=2.174467" "scan number=308" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7780615936377466" "computed normalized entropy=0.7065576790883408" "computed mass accuracy=1.4339651143073988" "computed mass error=-8.809840001049452E-4" "SPLASH=splash10-0229-2213912000-dae1606f06952e2fed02" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" "isotope=M + 0" "scan number=106" "retention time=1.3619" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32346056231738246" "computed normalized entropy=0.1805267770995731" "computed mass accuracy=0.5079774853200847" "computed mass error=-8.8939999983495E-5" "SPLASH=splash10-001i-0900000000-d2f5c6e5b8b8f851e62b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" "isotope=M + 0" "scan number=145" "retention time=1.242983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0214370791837142" "computed normalized entropy=0.3870461879403836" "computed mass accuracy=1.2825079096923002" "computed mass error=-1.899079999816422E-4" "SPLASH=splash10-0002-0900000000-b9a2b70bbe2309e83366" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H" "isotope=M + 0" "retention time=1.1616" "scan number=138" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8469734872315042" "computed normalized entropy=0.35321537885308757" "computed mass accuracy=0.9574428025001924" "computed mass error=-1.3984399998889785E-4" "SPLASH=splash10-014i-0900000000-2751ad2f89f2a0b4192c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" "isotope=M + 0" "retention time=1.406" "scan number=129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.586009406329755" "computed normalized entropy=0.5058243763526664" "computed mass accuracy=0.9531590547804781" "computed mass error=-1.5446399999063942E-4" "SPLASH=splash10-02t9-0900000000-dcc3b7cca4552adbfd8a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)" "isotope=M + 0" "scan number=1046" "retention time=5.1079" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6673155722191404" "computed normalized entropy=0.6783911143005042" "computed mass accuracy=16.077185733524065" "computed mass error=0.0032808520000173758" "SPLASH=splash10-0udi-4960000000-d8af830862060a737619" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)" "isotope=M + 0" "scan number=334" "retention time=2.254533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.28502921438048" "computed normalized entropy=0.739242261748256" "computed mass accuracy=0.6346427356921137" "computed mass error=1.307880000069872E-4" "SPLASH=splash10-07cj-0910000000-e7354fcc4b2bcbdd1c2b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C" "computed InChI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" "isotope=M + 0" "scan number=102" "retention time=1.0809" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6935525945026157" "computed normalized entropy=0.28923389706391645" "computed mass accuracy=1.5685503520923325" "computed mass error=-5.616720000034547E-4" "SPLASH=splash10-000i-0900000000-65135ec94c8595add578" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "computed InChI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=1654" "retention time=9.1545" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0085447797139102" "computed normalized entropy=0.3821609968059858" "computed mass accuracy=0.5042368778366829" "computed mass error=-1.7600600000378108E-4" "SPLASH=splash10-000i-0900000000-ad6a59f8205a7b1fda13" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=6.193833" "scan number=1137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1672372472580119" "computed normalized entropy=0.07263021365284429" "computed mass accuracy=0.9122821619831237" "computed mass error=-2.4548399994728243E-4" "SPLASH=splash10-000i-0900000000-d8e2ac82346f59a6e6e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C2=C(NC3=C1CCCC3)CCC2" "computed InChI=InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)" "isotope=M + 0" "scan number=510" "retention time=3.326167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.03367782809087885" "computed normalized entropy=0.02092521111295607" "computed mass accuracy=1.187024950979855" "computed mass error=-2.245119999884082E-4" "SPLASH=splash10-000i-0900000000-7e4138360a9cebcf6ec6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(OC(C)C)=CC=C21)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3" "isotope=M + 0" "scan number=77" "retention time=0.93655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.08985607627773216" "computed normalized entropy=0.12963491563962462" "computed mass accuracy=1.8510888893568818" "computed mass error=-5.203719999826717E-4" "SPLASH=splash10-000i-0090000000-47753e12ff773f21fdad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "computed InChI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" "isotope=M + 0" "scan number=118" "retention time=1.1638" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3956512355838555" "computed normalized entropy=0.49260365037874226" "computed mass accuracy=1.713534883743915" "computed mass error=-7.355159999633543E-4" "SPLASH=splash10-0a4i-0190200000-c1d0db7533471adf5fc3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6" "computed InChI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1" "isotope=M + 0" "scan number=823" "retention time=5.03375" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.176828309672257" "computed normalized entropy=0.5901055691165512" "computed mass accuracy=0.8699953465063536" "computed mass error=-5.109360000687957E-4" "SPLASH=splash10-000i-1500090000-b056764d3d47861ef75d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC(Cl)=C(C1)C2=NC(=N)NC(=N)N2" "computed InChI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)" "isotope=M + 0" "retention time=1.25145" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.467073790224187" "computed normalized entropy=0.18796432061704826" "computed mass accuracy=1.2756450017445697" "computed mass error=-3.2658399999263565E-4" "SPLASH=splash10-0a4i-0090000000-d9087dbb13d6b59ca90b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCC(C)C" "computed InChI=InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" "isotope=M + 0" "scan number=997" "retention time=5.035767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.463484717853903" "computed normalized entropy=0.25867574627836987" "computed mass accuracy=8.43013318323088" "computed mass error=6.246479999845178E-4" "SPLASH=splash10-0a4i-9000000000-a061d823ba646d4d0a51" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)C" "computed InChI=InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" "scan number=249" "isotope=M + 0" "retention time=1.77315" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6693920546152574" "computed normalized entropy=0.9657285976039061" "computed mass accuracy=5.88931782455205" "computed mass error=5.245039999977053E-4" "SPLASH=splash10-0079-9000000000-204bd331bf4509d7dfe4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(C)CC" "computed InChI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" "isotope=M + 0" "retention time=7.178067" "scan number=1263" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5215700955128864" "computed normalized entropy=0.2910938127970909" "computed mass accuracy=0.7922375016135653" "computed mass error=-1.0465599999065489E-4" "SPLASH=splash10-000i-9000000000-9e6ca711928a0068170d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "computed InChI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)" "isotope=M + 0" "scan number=261" "retention time=1.80725" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0754989591455169" "computed normalized entropy=0.41930611846851823" "computed mass accuracy=0.6299292833999277" "computed mass error=1.2858400000936854E-4" "SPLASH=splash10-000i-0920000000-ee621cb485b66161a0fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" "isotope=M + 0" "scan number=917" "retention time=5.612733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0339464823226598" "computed normalized entropy=0.2908144194156667" "computed mass accuracy=0.5419880562646182" "computed mass error=-2.520799999388146E-4" "SPLASH=splash10-0udi-1009000000-5fef76bc91ade3c9ebdf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5" "computed InChI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1" "isotope=M + 0" "retention time=6.017517" "scan number=1086" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0261632332349162" "computed normalized entropy=0.3228904505757122" "computed mass accuracy=1.137190894922443" "computed mass error=-7.109440000476752E-4" "SPLASH=splash10-014i-1009000000-5d4b717fe58dc753ec83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CC(O)=NC2N1" "computed InChI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" "isotope=M + 0" "retention time=6.410333" "scan number=1106" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.546795125437321" "computed normalized entropy=0.2200465460076622" "computed mass accuracy=0.5576182370488116" "computed mass error=-1.004000000079941E-4" "SPLASH=splash10-001i-0900000000-ec9ec619ffec1b401933" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC(C)C)C1C2=CC=CC3=NON=C32)C)C" "computed InChI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3" "isotope=M + 0" "scan number=80" "retention time=0.94775" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4893135987319046" "computed normalized entropy=0.739261925419218" "computed mass accuracy=1.8722644105425994" "computed mass error=-6.967720000261579E-4" "SPLASH=splash10-08fu-0098000000-22c7f3f68f72b55e9ee0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCC1=CC=C(OCCN(C)C)C=C1)C2=CC=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)" "isotope=M + 0" "scan number=566" "retention time=3.652467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0254141646384256" "computed normalized entropy=0.3619262089068007" "computed mass accuracy=1.7631381649702507" "computed mass error=-6.333119999908376E-4" "SPLASH=splash10-00di-9101000000-2e19ebf4d155c4594bf5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(N=CN1C2=CC=C(C=C2)N3CCN(C4=CC=C(OCC5OC(OC5)(C6=CC=C(Cl)C=C6Cl)CN7N=CN=C7)C=C4)CC3)C(C)CC" "computed InChI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3" "isotope=M + 0" "scan number=83" "retention time=0.9723833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9238288229346323" "computed normalized entropy=0.7200763107228462" "computed mass accuracy=0.6849467157738401" "computed mass error=-4.830560000073092E-4" "SPLASH=splash10-0a4i-1347400900-c4e44056abc3ec796303" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5" "computed InChI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" "isotope=M + 0" "scan number=1100" "retention time=6.0918" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0393792367118426" "computed normalized entropy=0.3529973771119166" "computed mass accuracy=0.9178292009758038" "computed mass error=-5.462599999646045E-4" "SPLASH=splash10-000i-2090000000-e2f4c2cd2e9961d89174" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" "isotope=M + 0" "retention time=1.39965" "scan number=180" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7556686708964129" "computed normalized entropy=0.4443331760680993" "computed mass accuracy=1.09400751835076" "computed mass error=-3.14039999977922E-4" "SPLASH=splash10-000i-0190000000-6a48e726731584b81a64" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCN(C2=CC=C(OCC3OC(OC3)(C4=CC=C(Cl)C=C4Cl)CN5C=NC=C5)C=C2)CC1)C" "computed InChI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1" "isotope=M + 0" "retention time=1.733767" "scan number=233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8598761197132898" "computed normalized entropy=0.47303118028268176" "computed mass accuracy=0.11910622885606001" "computed mass error=6.32640000048923E-5" "SPLASH=splash10-001i-1120190000-0737cee56d7c7102b324" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2SC=CC2C(C=3C=CC=CC3C1)=C4CCN(C)CC4" "computed InChI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3" "isotope=M + 0" "scan number=401" "retention time=2.712133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9682872988122312" "computed normalized entropy=0.31804242491846413" "computed mass accuracy=1.9709059626371177" "computed mass error=-6.112280000252213E-4" "SPLASH=splash10-03di-4009000000-3f561797b27e5eb01f3d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(O)C(OC)C1OC2OC(C)C(OC3OC(C)C(OC(=O)CC(C)C)C(O)(C)C3)C(N(C)C)C2O)C" "computed InChI=InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1" "isotope=M + 0" "retention time=2.035817" "scan number=280" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3890782759196623" "computed normalized entropy=0.5935079614082975" "computed mass accuracy=0.16761621305161178" "computed mass error=-1.3182400005007366E-4" "SPLASH=splash10-0ab9-2900000100-2f6dd00f8393224a645c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "computed InChI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" "isotope=M + 0" "scan number=1102" "retention time=6.145667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7505988405642083" "computed normalized entropy=0.32598093458001437" "computed mass accuracy=0.3635047234412314" "computed mass error=-6.908399998906134E-5" "SPLASH=splash10-01ox-0900000000-8bb4ba59c2be4c784835" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" "isotope=M + 0" "scan number=1253" "retention time=6.867717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.358853006862214" "computed normalized entropy=0.7631253994261379" "computed mass accuracy=1.2829006204672802" "computed mass error=-2.6824399995462045E-4" "SPLASH=splash10-0006-3900000000-75335237efe01c44bf84" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC=C4NC=C(C4=C3)CCN)C" "computed InChI=InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3" "isotope=M + 0" "scan number=855" "retention time=5.248917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0082221060303165" "computed normalized entropy=0.6026707244102273" "computed mass accuracy=1.4231267190622252" "computed mass error=-5.865319999998064E-4" "SPLASH=splash10-01wb-0906100000-8b4677b5581503d5109e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C)(C)C)C=CC=1C=CC=CC1C2C(C(=O)OCC)=C(NC(=C2C(=O)OCC)C)C" "computed InChI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+" "isotope=M + 0" "retention time=0.9447167" "scan number=80" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2331132824939206" "computed normalized entropy=0.590116642801986" "computed mass accuracy=1.6740761878267831" "computed mass error=-7.637759999283844E-4" "SPLASH=splash10-0udi-0133900000-8727f3a0664dab85d27b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C(O)C" "computed InChI=InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)" "retention time=1.742483" "isotope=M + 0" "scan number=253" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6875611665411014" "computed normalized entropy=0.7328985025030148" "computed mass accuracy=4.9473546283827154" "computed mass error=4.455360000008568E-4" "SPLASH=splash10-0ab9-9000000000-f4c28ecf42380831d1dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO" "computed InChI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" "isotope=M + 0" "scan number=999" "retention time=8.9943" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5405503747421037" "computed normalized entropy=0.8219073057317214" "computed mass accuracy=0.9781224248893636" "computed mass error=-3.3758799997940514E-4" "SPLASH=splash10-017i-9500000000-414daac0c32cb87029df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(SC2)CO" "computed InChI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1" "scan number=531" "isotope=M + 0" "retention time=3.404317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.13283868486124215" "computed normalized entropy=0.06826557995277004" "computed mass accuracy=1.6874453943990992" "computed mass error=-3.882119999900624E-4" "SPLASH=splash10-03di-0900000000-28b740503ade87f892e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(=C1Cl)C=2N=NC(=N)NC2N" "computed InChI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" "isotope=M + 0" "retention time=1.980067" "scan number=274" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1650281188025762" "computed normalized entropy=0.06253297984497944" "computed mass accuracy=0.8850422376232566" "computed mass error=-2.265839999608943E-4" "SPLASH=splash10-0a4i-0090000000-6c500a9921a8ea8cc29e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(OC)C(=C1)C(O)=NCC2N(CC)CCC2" "computed InChI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1" "isotope=M + 0" "scan number=699" "retention time=4.3705" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0417972673543334" "computed normalized entropy=0.36043711834239406" "computed mass accuracy=1.4707566352978434" "computed mass error=-5.032160000268959E-4" "SPLASH=splash10-0006-0309000000-7d8036066844a31d2fdf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)CN(CC)CC" "computed InChI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)" "isotope=M + 0" "scan number=264" "retention time=1.9711" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6631278332031313" "computed normalized entropy=0.28799275875657987" "computed mass accuracy=1.655429179460264" "computed mass error=-3.8932399996838285E-4" "SPLASH=splash10-000i-9030000000-18fa4f9fdd5d0e32ca2e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C=C)(C)CCC=C(C)C" "computed InChI=InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" "isotope=M + 0" "retention time=0.9688166" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.29211714444421" "computed normalized entropy=0.7415353166547098" "computed mass accuracy=0.26553566698952796" "computed mass error=-4.119599998375634E-5" "SPLASH=splash10-00dj-9100000000-35fd0272a14cd9897ed8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CN=C(O)C)CN1C2=CC=C(C(F)=C2)N3CCOCC3" "computed InChI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1" "isotope=M + 0" "scan number=120" "retention time=1.147633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0389111246274743" "computed normalized entropy=0.5734772206165744" "computed mass accuracy=2.248526764407769" "computed mass error=-7.603399999425164E-4" "SPLASH=splash10-000i-0359000000-117c96448c2d955ce0ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC=CC2)C=3C=CC=CC3C1(CC=4C=CN=CC4)CC=5C=CN=CC5" "computed InChI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2" "isotope=M + 0" "scan number=128" "retention time=1.171583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5020112730635193" "computed normalized entropy=0.5101179829811698" "computed mass accuracy=1.8825575316990872" "computed mass error=-7.382919999940896E-4" "SPLASH=splash10-0f6x-2019000000-3d0658f863eac9759b04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CCCCC1SSCC1" "computed InChI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)" "isotope=M + 0" "scan number=148" "retention time=1.25095" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.111067337407426" "computed normalized entropy=0.6269325429051791" "computed mass accuracy=0.3984146879917282" "computed mass error=-8.209999998598505E-5" "SPLASH=splash10-0iki-0900000000-bedee6e592cb8747c106" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1" "computed InChI=InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" "isotope=M + 0" "retention time=1.302567" "scan number=158" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.676115143659229" "computed normalized entropy=0.48809591994694895" "computed mass accuracy=1.6915486361423295" "computed mass error=-4.3486399999892456E-4" "SPLASH=splash10-0a4r-0790000000-f1dbca0d02e2a1e0504d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3" "computed InChI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1" "isotope=M + 0" "scan number=276" "retention time=2.021217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7638941919049704" "computed normalized entropy=0.5888023464167484" "computed mass accuracy=1.9369694877625725" "computed mass error=-6.551040000317698E-4" "SPLASH=splash10-000j-5049000000-94b8703cd0398422f709" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3" "computed InChI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1" "isotope=M + 0" "scan number=289" "retention time=2.09075" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7623683292359709" "computed normalized entropy=0.6097375967023558" "computed mass accuracy=1.9369694875945014" "computed mass error=-6.551039999749264E-4" "SPLASH=splash10-014s-8097000000-e17362103919106aa98b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(Cl)C=C1)CN(C)CCCN2C=3C=CC=CC3CCC=4C=CC=CC42" "computed InChI=InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" "retention time=1.91475" "isotope=M + 0" "scan number=266" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7724800871962796" "computed normalized entropy=0.5161580348584978" "computed mass accuracy=0.6373366425365687" "computed mass error=-2.671639999789477E-4" "SPLASH=splash10-00di-0190200000-ff6774200c7d2322059c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(Cl)=C1OC(C2=NCCN2)C" "computed InChI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)" "isotope=M + 0" "retention time=2.649617" "scan number=393" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.908561355237794" "computed normalized entropy=0.4369256538483071" "computed mass accuracy=0.557304321330385" "computed mass error=-1.4436399993655868E-4" "SPLASH=splash10-0002-9030000000-6cefde56c94a998632d3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCN(CC4=CC=C(OC)C(OC)=C4OC)CC3" "computed InChI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3" "isotope=M + 0" "scan number=219" "retention time=1.69595" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2365348264183647" "computed normalized entropy=0.4000381247028523" "computed mass accuracy=1.3325260516359256" "computed mass error=-6.252599999356789E-4" "SPLASH=splash10-001i-0920000000-34e4e061a42a970c88d3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=CN2CCCCC(=O)C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3" "retention time=1.088133" "isotope=M + 0" "scan number=104" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0785090328774418" "computed normalized entropy=0.44977320115353064" "computed mass accuracy=2.029184873820492" "computed mass error=-5.664359999286717E-4" "SPLASH=splash10-000t-9420000000-6712b05490775f0783c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)N1CCC(=C2C=3N=CC=CC3CCC=4C=C(Cl)C=CC42)CC1" "computed InChI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3" "isotope=M + 0" "retention time=1.111233" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.596424049239115" "computed normalized entropy=0.4648893412165364" "computed mass accuracy=0.7351029018444959" "computed mass error=-2.816560000269419E-4" "SPLASH=splash10-001r-0029000000-d2ae5c50d177d1788775" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3Cl)C2C1" "computed InChI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" "isotope=M + 0" "retention time=1.334367" "scan number=167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4904495016915353" "computed normalized entropy=0.4574602023906353" "computed mass accuracy=1.8968371302802265" "computed mass error=-6.089199999905759E-4" "SPLASH=splash10-004i-0096000000-84e929e8b7c3d7f4ecd4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "computed InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "isotope=M + 0" "retention time=1.270933" "scan number=140" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0890818675136797" "computed normalized entropy=0.6083545869900506" "computed mass accuracy=1.3305231078181623" "computed mass error=-5.630359999599932E-4" "SPLASH=splash10-0a4i-0391000000-830cb9a2816168e28639" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C" "computed InChI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1" "isotope=M + 0" "scan number=85" "retention time=0.9748167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4354946078543582" "computed normalized entropy=0.6965506480509027" "computed mass accuracy=0.6571560425758171" "computed mass error=-3.070120000074894E-4" "SPLASH=splash10-014i-0692000000-d740c64ee633a9f0b0e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2OC=3C=CC=CC3N=C(C2C1)N4CCN(C)CC4" "computed InChI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" "isotope=M + 0" "retention time=2.17945" "scan number=304" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1260861322851983" "computed normalized entropy=0.43902860265422794" "computed mass accuracy=1.5722146063116167" "computed mass error=-5.158759999517315E-4" "SPLASH=splash10-00fr-1096000000-9525a0eba80416048991" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C" "computed InChI=InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)" "isotope=M + 0" "retention time=1.090783" "scan number=111" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.923182076352276" "computed normalized entropy=0.2714285508185119" "computed mass accuracy=3.1175067907149" "computed mass error=-7.704359999536337E-4" "SPLASH=splash10-0udi-0290000000-6060c21a9cf476e17819" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C2=NC=CN=C2N1" "computed InChI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" "isotope=M + 0" "scan number=379" "retention time=2.486233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3609625880778715" "computed normalized entropy=0.4282377394245924" "computed mass accuracy=0.614200384477516" "computed mass error=-1.0136799997439994E-4" "SPLASH=splash10-014i-0900000000-2f37e2d886ae492611f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCN" "computed InChI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" "isotope=M + 0" "scan number=1705" "retention time=9.542483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4603543744229692" "computed normalized entropy=0.8150392948960581" "computed mass accuracy=115738.82260335116" "computed mass error=-17.026650688000018" "SPLASH=splash10-001i-8900000000-9328804394c4b0deca0a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C1C=COC(=C1O)C" "computed InChI=InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3" "isotope=M + 0" "retention time=1.32285" "scan number=158" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.22577167785416544" "computed normalized entropy=0.1027531187221095" "computed mass accuracy=0.23573863148497634" "computed mass error=2.994800000521991E-5" "SPLASH=splash10-004i-0900000000-b5f38d655a7f34a9dcaa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" "isotope=M + 0" "scan number=1559" "retention time=8.753734" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1174428940164" "computed normalized entropy=0.8023481984474724" "computed mass accuracy=2.295167297222939" "computed mass error=-7.875239999748374E-4" "SPLASH=splash10-01pd-9600000000-5d10f225c9285dc14a51" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)C3C=4C=CC=CC4C2(CCCNC)CC3" "computed InChI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3" "isotope=M + 0" "scan number=389" "retention time=2.657817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6246516545876393" "computed normalized entropy=0.49294055520328817" "computed mass accuracy=2.2493140472767177" "computed mass error=-6.257360000176959E-4" "SPLASH=splash10-004i-0190000000-434a042c4ebb202aa3cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C" "computed InChI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1" "isotope=M + 0" "scan number=677" "retention time=4.283867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4570604656292212" "computed normalized entropy=0.4327093725041301" "computed mass accuracy=1.1914534564931247" "computed mass error=-3.885960000502564E-4" "SPLASH=splash10-004i-0509000000-e58c53aa3f504e160467" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2C(C)CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1" "computed InChI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1" "isotope=M + 0" "retention time=1.008117" "scan number=91" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1854433875222803" "computed normalized entropy=0.5429198627668612" "computed mass accuracy=2.0880559908459224" "computed mass error=-7.208839999748307E-4" "SPLASH=splash10-006t-2719000000-e8c097bce1ebbf7f1440" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1(C(=O)C)CCC2C3C=C(C4=CC(=O)CCC4(C)C3CCC21C)C)C" "computed InChI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1" "isotope=M + 0" "scan number=84" "retention time=0.9597833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.18238638763984" "computed normalized entropy=0.7516075432170884" "computed mass accuracy=2.168807991995342" "computed mass error=-8.355040000083136E-4" "SPLASH=splash10-016r-0293000000-1a0110f5ef9266596b31" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "computed InChI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)" "isotope=M + 0" "retention time=1.2388" "scan number=150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6308891421325744" "computed normalized entropy=0.21827266351086413" "computed mass accuracy=1.5174146745725248" "computed mass error=-3.53751999995211E-4" "SPLASH=splash10-00di-0900000000-069bb68a48a873f7fe1e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)CCCN2CCC(C)CC2" "computed InChI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3" "isotope=M + 0" "scan number=293" "retention time=2.121433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.011843812784184" "computed normalized entropy=0.4219716449932156" "computed mass accuracy=1.584341312461343" "computed mass error=-4.1854399995600033E-4" "SPLASH=splash10-02t9-0970000000-493fa43afa41f3fc790d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C(=NC(=CC1OC)C)N2N=C(C=C2OC)C" "computed InChI=InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3" "isotope=M + 0" "scan number=93" "retention time=1.0295" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6383052868750716" "computed normalized entropy=0.2568729440719749" "computed mass accuracy=1.921107866755968" "computed mass error=-4.516879999698631E-4" "SPLASH=splash10-000i-0090000000-26f302e5e157014cca83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)C2N(C)CCCC2" "computed InChI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)" "isotope=M + 0" "retention time=2.960383" "scan number=447" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6991486641528668" "computed normalized entropy=0.30363640687161986" "computed mass accuracy=1.575062069998284" "computed mass error=-3.8932399996838285E-4" "SPLASH=splash10-0002-9030000000-8175dc172fec2685af04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)OCC(C)(COC(=N)O)CCC" "computed InChI=InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)" "isotope=M + 0" "retention time=1.250217" "scan number=149" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.254470093000502" "computed normalized entropy=0.7003905138505344" "computed mass accuracy=0.6071906752015415" "computed mass error=-1.3305599998147954E-4" "SPLASH=splash10-0a4j-9420000000-3eb8121c22036f910a6d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCC4N(C)CCCC4)C" "computed InChI=InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" "isotope=M + 0" "scan number=677" "retention time=4.242233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4899754215707688" "computed normalized entropy=0.525895949451382" "computed mass accuracy=1.6310044055613253" "computed mass error=-6.314519999364165E-4" "SPLASH=splash10-002s-4309000000-81882ed0c222b73ec355" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(N)NC(=N)N(C)C" "computed InChI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" "isotope=M + 0" "retention time=5.442533" "scan number=880" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6417367914624426" "computed normalized entropy=0.7129972292696884" "computed mass accuracy=0.9326977617762859" "computed mass error=-1.2135200000784607E-4" "SPLASH=splash10-03e9-9400000000-9ca201abd72c04b50880" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N(C)C)C" "computed InChI=InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" "isotope=M + 0" "scan number=298" "retention time=1.996917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.900244392247406" "computed normalized entropy=0.5482946322344789" "computed mass accuracy=1.7422827964975593" "computed mass error=-5.404839999982869E-4" "SPLASH=splash10-014i-1391000000-adee7f89b465b6bc98ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2N=C(N1C=3C=CC=CC3C)C" "computed InChI=InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3" "isotope=M + 0" "scan number=114" "retention time=1.095633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8817359709646392" "computed normalized entropy=0.27392668090908495" "computed mass accuracy=1.9475671537653014" "computed mass error=-4.890679999789427E-4" "SPLASH=splash10-0udi-0190000000-a1cc6610efa7a182ad76" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1" "isotope=M + 0" "scan number=1339" "retention time=7.372667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8666289918613728" "computed normalized entropy=0.6588381336609769" "computed mass accuracy=19591.846646296497" "computed mass error=3.018719568000023" "SPLASH=splash10-0a4i-5900000000-c881b6e44ea8c006643d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "scan number=1299" "retention time=7.369333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9539704567459208" "computed normalized entropy=0.7047458719977208" "computed mass accuracy=0.8369552612865077" "computed mass error=-1.2559199998918302E-4" "SPLASH=splash10-0zfr-5900000000-1e3399b7c49a24ab8c98" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCS(=O)C" "computed InChI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" "isotope=M + 0" "scan number=1567" "retention time=8.493234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5651393888616618" "computed normalized entropy=0.5315577602171083" "computed mass accuracy=0.8443805023268135" "computed mass error=-1.402119999909246E-4" "SPLASH=splash10-00di-9300000000-9c473e06e0e0decee954" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCS(=O)C" "computed InChI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" "isotope=M + 0" "retention time=8.599684" "scan number=1587" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.603043499941808" "computed normalized entropy=0.5546149887337076" "computed mass accuracy=0.8443805023268135" "computed mass error=-1.402119999909246E-4" "SPLASH=splash10-00di-9300000000-3899578172554662e2d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(=O)N1C)(CC=C)C(C#CCC)C" "computed InChI=InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)" "isotope=M + 0" "scan number=1257" "retention time=6.899066" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.076455093733956" "computed normalized entropy=0.3593295379686591" "computed mass accuracy=1.2101450679294885" "computed mass error=-3.184359999863773E-4" "SPLASH=splash10-000i-5910000000-1f093ead1461c630925c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC=3C(N=C2)=NC(=N)NC3N)C(=O)O" "computed InChI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" "isotope=M + 0" "scan number=1281" "retention time=7.67" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0840548709550968" "computed normalized entropy=0.41077352082879476" "computed mass accuracy=1.3001594979389264" "computed mass error=-5.918039999528446E-4" "SPLASH=splash10-0a4i-0509000000-34ecd2419b8de0dfbacc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C1=CC(OC)=CC=C1OC)C(N)C" "computed InChI=InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3" "isotope=M + 0" "scan number=895" "retention time=5.047534" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.604556961970914" "computed normalized entropy=0.47176237716223673" "computed mass accuracy=0.56288655893878" "computed mass error=-1.1940399997456552E-4" "SPLASH=splash10-0006-0900000000-a92dea1535f8ade828e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)CC1CCC(=O)C1CC=CCC" "computed InChI=InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1" "isotope=M + 0" "retention time=1.039633" "scan number=101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0392921993450748" "computed normalized entropy=0.7851031736097543" "computed mass accuracy=0.535202559518798" "computed mass error=-1.2049999995156213E-4" "SPLASH=splash10-0f6x-1900000000-3dc60de65cdbd8f97297" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)C(O)C" "computed InChI=InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" "isotope=M + 0" "scan number=1097" "retention time=6.2185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0534568279733842" "computed normalized entropy=0.5066056471692731" "computed mass accuracy=24.60520083449201" "computed mass error=0.002929820000005634" "SPLASH=splash10-014i-0900000000-f6e00e0319e8282433a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)CN" "computed InChI=InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3" "isotope=M + 0" "retention time=5.2884" "scan number=928" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0897264059400988" "computed normalized entropy=0.6081878871886673" "computed mass accuracy=4.614227891033421" "computed mass error=4.155359999913344E-4" "SPLASH=splash10-0006-9000000000-5e0a6d9a4bb5328e3209" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1" "computed InChI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1" "isotope=M + 0" "scan number=95" "retention time=1.0379" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.347321918959847" "computed normalized entropy=0.6000276367758598" "computed mass accuracy=1.5044616091001968" "computed mass error=-4.561999999737054E-4" "SPLASH=splash10-0udi-3539000000-22f13137436686686aa4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(C)CN=C(O)C1(CC)CC" "computed InChI=InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)" "isotope=M + 0" "scan number=134" "retention time=1.18245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9007364657633874" "computed normalized entropy=0.5085351729499181" "computed mass accuracy=0.5690666152518149" "computed mass error=-1.0478399997282395E-4" "SPLASH=splash10-001i-1900000000-d91504c456a28e002e81" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CCO)C" "computed InChI=InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" "isotope=M + 0" "scan number=120" "retention time=1.170383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18289227654035659" "computed normalized entropy=0.1136373606756609" "computed mass accuracy=1.5525415609404125" "computed mass error=-2.6714799994920213E-4" "SPLASH=splash10-004i-0900000000-e0082c60c11e37f57e22" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(CCC2C(C=CC3=CCCC(OC(=O)C(C)CC)C32)C)CC(O)C1" "computed InChI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1" "isotope=M + 0" "retention time=0.9884334" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.796915338080609" "computed normalized entropy=0.7483045918234936" "computed mass accuracy=2.0452241051015028" "computed mass error=-8.001879999710582E-4" "SPLASH=splash10-0550-0950000000-ae75a0b72375f42ee2e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC=1C=CC=CC1C2=NCC3=CN=C(N3C=4C=CC(Cl)=CC24)C" "computed InChI=InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3" "isotope=M + 0" "retention time=1.290267" "scan number=151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8433476015561514" "computed normalized entropy=0.30417335062766526" "computed mass accuracy=1.4699112194559338" "computed mass error=-4.7931599999628816E-4" "SPLASH=splash10-004i-0029000000-8be5d0b81f1332618111" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2C(=C3C(C4=CC=C(C=C4)N(C)C)CC5(C)C(CCC5(O)C#CC)C3CC2)CC1" "computed InChI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1" "isotope=M + 0" "scan number=89" "retention time=0.99725" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1535170129084373" "computed normalized entropy=0.7238301062466482" "computed mass accuracy=1.7555353770987088" "computed mass error=-7.553599999710059E-4" "SPLASH=splash10-001i-0842900000-8a26bfd291bdb61c2d2c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCN1CC(O)C(O)C(O)C1CO" "computed InChI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1" "isotope=M + 0" "retention time=8.120617" "scan number=1382" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4747194793924703" "computed normalized entropy=0.4581473656110527" "computed mass accuracy=1.1947277909633265" "computed mass error=-2.486439999813683E-4" "SPLASH=splash10-0a4i-0590000000-65aaf795c2b11034246e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N(CC)CC)C1(C=2C=CC=CC2)CC1CN" "computed InChI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1" "isotope=M + 0" "scan number=499" "retention time=3.233483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.529162711207717" "computed normalized entropy=0.51933924324036" "computed mass accuracy=1.170498284106345" "computed mass error=-2.893239999650632E-4" "SPLASH=splash10-001i-1490000000-5eb1c8d5c853f9ae9903" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC(C=2C=CN=CC2)=C(N=C1O)C" "computed InChI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" "isotope=M + 0" "scan number=199" "retention time=1.6009" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.054109039752295925" "computed normalized entropy=0.026020947772633706" "computed mass accuracy=1.5932931442745375" "computed mass error=-3.3790799997746035E-4" "SPLASH=splash10-03di-0090000000-1483212c1f8883a25df5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=C2C1N3CCN(C)CC3C=4C=CC=CC4C2" "computed InChI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3" "isotope=M + 0" "scan number=475" "retention time=3.075467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3236983802754052" "computed normalized entropy=0.46720744946806964" "computed mass accuracy=1.4036717100128302" "computed mass error=-3.7360799996122296E-4" "SPLASH=splash10-014i-3390000000-e03acee693df04fd6e14" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)(C)CC1=C(SC(C)(C)C)C=2C=C(C=CC2N1CC3=CC=C(Cl)C=C3)C(C)C" "computed InChI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)" "isotope=M + 0" "retention time=0.9646667" "scan number=83" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7015267018415154" "computed normalized entropy=0.7426701618099186" "computed mass accuracy=0.7496884840388031" "computed mass error=-3.5400800004481425E-4" "SPLASH=splash10-0ftf-0293300000-7cdf45ac63a918cd4659" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NCCN1CCOCC1)C2=CC=C(Cl)C=C2" "computed InChI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)" "isotope=M + 0" "retention time=2.027733" "scan number=275" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8847577138153735" "computed normalized entropy=0.3842453929313531" "computed mass accuracy=1.9749346534704373" "computed mass error=-5.314639999483006E-4" "SPLASH=splash10-001i-0940000000-3b8af197a306e9148d5a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(CC(=N)O)C(C=1C=CC=CC1)C=2C=CC=CC2" "computed InChI=InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)" "isotope=M + 0" "retention time=1.266" "scan number=139" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9141443607738887" "computed normalized entropy=0.3162722436228319" "computed mass accuracy=2.28290810655069" "computed mass error=-6.257200000163721E-4" "SPLASH=splash10-014i-0900000000-971be39d7433d52e524c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C=C1)CN2CCOC(CN=C(O)C=3C=C(Cl)C(N)=CC3OCC)C2" "computed InChI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)" "isotope=M + 0" "scan number=131" "retention time=1.24115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9529719924402271" "computed normalized entropy=0.33635730060338104" "computed mass accuracy=1.2401827159738197" "computed mass error=-5.235600000332852E-4" "SPLASH=splash10-0002-0900100000-e7f5c97852ef73f67978" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CC4NCCCC4C3)C5CC5" "computed InChI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1" "isotope=M + 0" "scan number=755" "retention time=4.690333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8337641899280595" "computed normalized entropy=0.45760212719164756" "computed mass accuracy=0.8962807882915496" "computed mass error=-3.60467999996672E-4" "SPLASH=splash10-0udi-0013900000-d717ea3a7d5c70d9f9d6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N=C(OC)C1NC2=NCCN2)C" "computed InChI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)" "isotope=M + 0" "retention time=3.280767" "scan number=500" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.700955511036904" "computed normalized entropy=0.2339846979067073" "computed mass accuracy=1.2957865166997573" "computed mass error=-3.1368399996267726E-4" "SPLASH=splash10-0006-0090000000-47ea4b3504496e0d00d9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C" "computed InChI=InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1" "isotope=M + 0" "scan number=1485" "retention time=8.2824" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.456593918212097" "computed normalized entropy=0.6753362835526289" "computed mass accuracy=0.7055876141041834" "computed mass error=-1.7788399998153182E-4" "SPLASH=splash10-00o3-5890000000-201144c2e8ccac11efbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3" "computed InChI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" "isotope=M + 0" "retention time=2.6892" "scan number=421" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9253483461329335" "computed normalized entropy=0.2776985456046573" "computed mass accuracy=1.0759627573099104" "computed mass error=-3.432799999245617E-4" "SPLASH=splash10-014i-0009000000-6c9b8a209cc7d8bad3cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N(C)C" "computed InChI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" "isotope=M + 0" "retention time=8.916417" "scan number=1635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6866745100138647" "computed normalized entropy=0.6787677557858213" "computed mass accuracy=0.7473095015483373" "computed mass error=-1.5181599997049489E-4" "SPLASH=splash10-0udi-6690000000-b6e8bb42bba3a852f732" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN(C)C" "computed InChI=InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" "isotope=M + 0" "retention time=1.2877" "scan number=151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.0787563548631057" "computed normalized entropy=0.04395475855754029" "computed mass accuracy=8.643668948258231" "computed mass error=6.401560000028894E-4" "SPLASH=splash10-00di-9000000000-1010a6e3854d970a1e70" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=O)C=1OC=CC1" "computed InChI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)" "isotope=M + 0" "retention time=4.00735" "scan number=678" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5354498001241257" "computed normalized entropy=0.45144389690602305" "computed mass accuracy=0.09583356863906889" "computed mass error=1.6296000012516743E-5" "SPLASH=splash10-006t-9700000000-6b734e4ea9ec75df8ba5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1=CC=C2C=3C=CC=CC3CC2=C1)C" "computed InChI=InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" "isotope=M + 0" "scan number=841" "retention time=4.744117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2949574019511556" "computed normalized entropy=0.6963200835645186" "computed mass accuracy=18.696937298342146" "computed mass error=-0.004190035999982911" "SPLASH=splash10-0c00-3590000000-cb71deece146cf2fb085" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC4CCCC4O)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11?,12-,15+/m0/s1" "isotope=M + 0" "retention time=3.476617" "scan number=543" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8844682135164608" "computed normalized entropy=0.45452674880484395" "computed mass accuracy=0.9790175635628734" "computed mass error=-3.447720000053778E-4" "SPLASH=splash10-00di-0092000000-0087a6dbd19e9ccab5a0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)C" "computed InChI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1" "isotope=M + 0" "scan number=880" "retention time=5.0816" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.98022133829326" "computed normalized entropy=0.7312350921291213" "computed mass accuracy=0.6122109012219072" "computed mass error=8.08519999964119E-5" "SPLASH=splash10-0006-9100000000-8dbe76d6781f8107c103" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N=C(O)C(N=C(O)C)CC(=O)O)C(=O)O" "computed InChI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" "isotope=M + 0" "scan number=1465" "retention time=8.108533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8883710913670966" "computed normalized entropy=0.5729564805968209" "computed mass accuracy=0.7914579494615753" "computed mass error=-2.4147200002744285E-4" "SPLASH=splash10-000t-3900000000-a3df8e3adb092d18364d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1C(=O)CCCCC1)C" "computed InChI=InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3" "isotope=M + 0" "scan number=357" "retention time=2.296383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4282392256831338" "computed normalized entropy=0.16226976992029413" "computed mass accuracy=0.6704342934588512" "computed mass error=-1.0465599999065489E-4" "SPLASH=splash10-000i-9000000000-759acdcd1d5563b9e66e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CS" "computed InChI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" "scan number=1082" "isotope=M + 0" "retention time=5.280684" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4556279478371628" "computed normalized entropy=0.4859005461493649" "computed mass accuracy=0.5495572658579914" "computed mass error=-9.014799999818024E-5" "SPLASH=splash10-00di-3900000000-0546b077118d96c1bcd8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(N=C(O)C)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1" "isotope=M + 0" "retention time=4.985567" "scan number=894" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8183357345050446" "computed normalized entropy=0.3412725083485559" "computed mass accuracy=0.9129576014885625" "computed mass error=-2.611999999544423E-4" "SPLASH=splash10-0w29-0900000000-84e9ce0d1812d6cab2d2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1" "isotope=M + 0" "scan number=1276" "retention time=7.063833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5873568694383793" "computed normalized entropy=0.7277365885674998" "computed mass accuracy=0.959940926540853" "computed mass error=-2.1319999996194383E-4" "SPLASH=splash10-000i-1910000000-eef521cedd069897f89c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N=C(O)C)C(=O)O" "computed InChI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1" "isotope=M + 0" "scan number=1409" "retention time=7.674933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3910324208428086" "computed normalized entropy=0.5423235420988884" "computed mass accuracy=2.6224585086037573" "computed mass error=-4.984519999595705E-4" "SPLASH=splash10-001i-1900000000-24458c73d6d576b0283f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CN=CN1" "computed InChI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" "scan number=1458" "isotope=M + 0" "retention time=8.072066" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.615316749994824" "computed normalized entropy=0.539205977868807" "computed mass accuracy=1.096547932679464" "computed mass error=-2.1721199999547025E-4" "SPLASH=splash10-0002-0900000000-206d1a25e788e10ede4a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC(C)C" "computed InChI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" "retention time=2.291933" "isotope=M + 0" "scan number=356" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9720603876895338" "computed normalized entropy=0.4424037477625525" "computed mass accuracy=0.9725906782962439" "computed mass error=-1.693399999567191E-4" "SPLASH=splash10-000i-9400000000-fb3ac9c9b2d269617d3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1" "isotope=M + 0" "scan number=1256" "retention time=7.008483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.204899482277117" "computed normalized entropy=0.6547982694725024" "computed mass accuracy=0.5096869790673726" "computed mass error=-1.1319999995862418E-4" "SPLASH=splash10-002r-1900000000-1c37e99cd5f2d2e3e51b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CCSC" "computed InChI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "retention time=3.303783" "scan number=534" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2943356350073243" "computed normalized entropy=0.8097998125769806" "computed mass accuracy=0.050627665504255806" "computed mass error=9.724000022970358E-6" "SPLASH=splash10-0f6x-1900000000-a2d4e13861844af16ee4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1" "computed InChI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" "isotope=M + 0" "retention time=9.25755" "scan number=1697" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.2409357594481745" "computed normalized entropy=0.8909577992489265" "computed mass accuracy=1.151799876785199" "computed mass error=-3.571880000095007E-4" "SPLASH=splash10-00di-1930000000-aecb4ec736ec1a30bafb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" "isotope=M + 0" "scan number=440" "retention time=2.71015" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.98978636142306" "computed normalized entropy=0.4127729733033621" "computed mass accuracy=1.0537221654140163" "computed mass error=-2.192759999672944E-4" "SPLASH=splash10-00di-0900000000-26f54d062d65adf5364a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CO" "computed InChI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1" "isotope=M + 0" "retention time=7.669567" "scan number=1391" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.674450241247469" "computed normalized entropy=0.805240353087684" "computed mass accuracy=0.9034697348549696" "computed mass error=-1.3376799998354727E-4" "SPLASH=splash10-052k-8900000000-defb4e18c2d98cf1e199" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "computed InChI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" "isotope=M + 0" "scan number=205" "retention time=1.512233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5738802794587887" "computed normalized entropy=0.19854895062927927" "computed mass accuracy=1.3859912144402757" "computed mass error=-3.0368799997404494E-4" "SPLASH=splash10-03di-0900000000-6b8f3dca4d33e1ded192" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1" "isotope=M + 0" "retention time=2.856333" "scan number=479" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2323110885449524" "computed normalized entropy=0.6629388094344889" "computed mass accuracy=1.2881362514735082" "computed mass error=-3.183079999473648E-4" "SPLASH=splash10-0k9i-0940000000-4b990e3d0ed92ac4a723" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC(=C1)CCNC" "computed InChI=InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)" "isotope=M + 0" "retention time=7.4783" "scan number=1360" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2308541349716222" "computed normalized entropy=0.5919157188604115" "computed mass accuracy=0.21131998866147825" "computed mass error=2.6648000002182926E-5" "SPLASH=splash10-001j-9300000000-b5811c94cc8a8c1df855" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)OCC=1C=CC=CC1" "computed InChI=InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" "isotope=M + 0" "retention time=7.668467" "scan number=1368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.4651138329206557" "computed normalized entropy=0.7756677402316894" "computed mass accuracy=0.399055579892009" "computed mass error=-8.383200000139368E-5" "SPLASH=splash10-03e9-0920000000-58aaabd6d32cddef1dd2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)OCC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" "isotope=M + 0" "retention time=1.27515" "scan number=151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9586819218352931" "computed normalized entropy=0.37376251466581606" "computed mass accuracy=0.6916999981928637" "computed mass error=-1.8408799996905145E-4" "SPLASH=splash10-0006-9010000000-975977a511a059285010" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+" "isotope=M + 0" "scan number=476" "retention time=2.948733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.38433824892959245" "computed normalized entropy=0.15466908946554683" "computed mass accuracy=0.6346427356921137" "computed mass error=1.307880000069872E-4" "SPLASH=splash10-001i-0900000000-44be28a07a67fb37422d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CN=C(NC=1C=NC=CC1)NC(C)(C)CC" "computed InChI=InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)" "isotope=M + 0" "retention time=1.163733" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3077823504026682" "computed normalized entropy=0.5679626583103436" "computed mass accuracy=1.6004114486699155" "computed mass error=-3.715439999893988E-4" "SPLASH=splash10-03di-0900000000-81fee99c1c0ce75ff28e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=NC1CCCCC1" "computed InChI=InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)" "retention time=1.202833" "isotope=M + 0" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1318080497442577" "computed normalized entropy=0.5151080419446211" "computed mass accuracy=0.8583755312369571" "computed mass error=1.09964000017726E-4" "SPLASH=splash10-003r-9400000000-1f15471681279d8f40b1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCN=C(O)C" "computed InChI=InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" "isotope=M + 0" "scan number=1441" "retention time=8.026816" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1489493617258149" "computed normalized entropy=0.44794231838670684" "computed mass accuracy=0.361520764276913" "computed mass error=-6.83719999585719E-5" "SPLASH=splash10-004i-3900000000-5c7d18e1a4a63c0a0434" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=CO)CCSC" "computed InChI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1" "scan number=413" "isotope=M + 0" "retention time=3.9653" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.142368655913739" "computed normalized entropy=0.6741133946366114" "computed mass accuracy=0.22584261326168212" "computed mass error=-4.021199998760494E-5" "SPLASH=splash10-00or-4900000000-923c8390e2fe6baed9bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC(OC)=CC=C1N=CO)CCN=C(O)C" "computed InChI=InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)" "scan number=157" "isotope=M + 0" "retention time=1.315217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.27475208139498" "computed normalized entropy=0.6563547094160771" "computed mass accuracy=1.0674190360344242" "computed mass error=-2.829919999953745E-4" "SPLASH=splash10-01ti-0900000000-3e7665ae0c461cc9c2f2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(C)C" "computed InChI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)" "isotope=M + 0" "retention time=3.60405" "scan number=610" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4977562071165729" "computed normalized entropy=0.7696944321112118" "computed mass accuracy=0.47379161301258077" "computed mass error=-6.921199999965211E-5" "SPLASH=splash10-004i-9000000000-b697a1c9493df6523a9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC(C)C" "computed InChI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=471" "retention time=2.940067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4243038650499986" "computed normalized entropy=0.5552951214832541" "computed mass accuracy=0.5042196322518709" "computed mass error=8.072400004266456E-5" "SPLASH=splash10-0570-9000000000-94d9822d853ebf9628fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C" "computed InChI=InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" "isotope=M + 0" "retention time=7.67205" "scan number=1357" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44254222111712777" "computed normalized entropy=0.2469875163030608" "computed mass accuracy=2.8391413929406006" "computed mass error=2.9547199999058193E-4" "SPLASH=splash10-0a4i-9000000000-4bcca9447e53b28fc8ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC(=CC1)NC" "computed InChI=InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" "isotope=M + 0" "scan number=105" "retention time=1.058317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7381252037033683" "computed normalized entropy=0.3549631903126685" "computed mass accuracy=3.0043365584572688" "computed mass error=3.2471200000827594E-4" "SPLASH=splash10-052f-9500000000-d48fcb0fe8342ffca53c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1NC" "computed InChI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)" "isotope=M + 0" "retention time=1.221233" "scan number=140" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5404525706746637" "computed normalized entropy=0.19075604447807518" "computed mass accuracy=1.3449560202602464" "computed mass error=-2.0452799998338378E-4" "SPLASH=splash10-001i-0900000000-b234479e5f1864591a29" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(NC)C(=O)O" "computed InChI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" "isotope=M + 0" "scan number=394" "retention time=2.52595" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4539483459423659" "computed normalized entropy=0.5668526521635892" "computed mass accuracy=0.9034697348549696" "computed mass error=-1.3376799998354727E-4" "SPLASH=splash10-0f7a-7900000000-3d15be8ddeffa606bef6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC)C(=O)O" "computed InChI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=1524" "retention time=8.31985" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4314442897562651" "computed normalized entropy=0.6216683561930654" "computed mass accuracy=0.517238826238269" "computed mass error=-8.383200000139368E-5" "SPLASH=splash10-00kb-6900000000-1fc03bbceed07435e330" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC1=CN=CN1" "computed InChI=InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" "isotope=M + 0" "scan number=1679" "retention time=9.232767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.083649174276606" "computed normalized entropy=0.3617309810502583" "computed mass accuracy=0.6031548752671875" "computed mass error=-1.0259199999040902E-4" "SPLASH=splash10-00di-0900000000-6a80ed52a17fc727b9ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(C)CC" "computed InChI=InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)" "isotope=M + 0" "retention time=6.441333" "scan number=1141" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6215066771916449" "computed normalized entropy=0.28285987859516915" "computed mass accuracy=0.3744931303921816" "computed mass error=-5.471999998007959E-5" "SPLASH=splash10-0udi-0900000000-2eb6091b715b4a76fe34" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC(C)C" "computed InChI=InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)" "isotope=M + 0" "scan number=1119" "retention time=6.3301" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.700936793991078" "computed normalized entropy=0.29231334743534354" "computed mass accuracy=1.058874576083336" "computed mass error=-1.5471999998339925E-4" "SPLASH=splash10-0udi-0900000000-c7148c691ff89d6a1870" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCNC" "computed InChI=InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)" "isotope=M + 0" "scan number=1657" "retention time=9.169633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.431903712254604" "computed normalized entropy=0.542581510521167" "computed mass accuracy=0.33359730491491285" "computed mass error=-5.375199998525204E-5" "SPLASH=splash10-0005-9600000000-00c0f2820e9434591161" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C=C1)C2CCN(C)CC2COC3=CC=C4OCOC4=C3" "computed InChI=InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1" "isotope=M + 0" "retention time=2.199933" "scan number=308" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.376263906823197" "computed normalized entropy=0.390278843361599" "computed mass accuracy=1.882190228425676" "computed mass error=-6.477839999661228E-4" "SPLASH=splash10-0006-1109000000-6e3253d4ef6f2fe9ea3a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC=1C=CC=CC1" "computed InChI=InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1" "isotope=M + 0" "scan number=1097" "retention time=6.2185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7854245766121828" "computed normalized entropy=0.27722041414915716" "computed mass accuracy=0.5810935814670086" "computed mass error=-1.0465599999065489E-4" "SPLASH=splash10-001i-0900000000-d29a1b7a83f8052d9bf8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C)CCC1" "computed InChI=InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "scan number=1256" "retention time=7.112566" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6879900330947701" "computed normalized entropy=0.3131177578255779" "computed mass accuracy=0.3490605852069674" "computed mass error=4.540800000540912E-5" "SPLASH=splash10-001i-9200000000-96a26ce3dc69aa997d89" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CO" "computed InChI=InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "scan number=1441" "retention time=8.026816" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2801903592518649" "computed normalized entropy=0.5826397412702753" "computed mass accuracy=2.3391506990587763" "computed mass error=2.808520000030512E-4" "SPLASH=splash10-00di-9300000000-a496e99ad53b7b76d67f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(O)C" "computed InChI=InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1" "isotope=M + 0" "retention time=7.6803" "scan number=1393" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7854435631495977" "computed normalized entropy=0.7754082872255503" "computed mass accuracy=0.5161950491132017" "computed mass error=-6.921199999965211E-5" "SPLASH=splash10-00sr-9700000000-c3f1ec3e6de432057e15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)" "isotope=M + 0" "retention time=7.076783" "scan number=1265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7769005110051799" "computed normalized entropy=0.614765386546174" "computed mass accuracy=0.6082509290772091" "computed mass error=-1.1927599996397475E-4" "SPLASH=splash10-0uxr-0900000000-8ade006e780ba1e29974" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC)C(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)" "isotope=M + 0" "scan number=1276" "retention time=6.9942" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.336069130609158" "computed normalized entropy=0.20881149127454682" "computed mass accuracy=0.03524551870438832" "computed mass error=-4.655999987335235E-6" "SPLASH=splash10-000i-9000000000-1888e877140395c38c73" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCC1=CN=CN1)C" "computed InChI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)" "isotope=M + 0" "scan number=1061" "retention time=5.997283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.378939723282318" "computed normalized entropy=0.5988659126987077" "computed mass accuracy=1.2198266938615219" "computed mass error=-1.879719999919871E-4" "SPLASH=splash10-0f6t-7900000000-e2b92637965db974b4a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(=NC2=C1N=CN2C3OC(CO)C(O)C3O)N(C)C" "computed InChI=InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=1003" "retention time=5.51445" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.11690154505595851" "computed normalized entropy=0.04875173089587566" "computed mass accuracy=1.4245483768921934" "computed mass error=-4.4464399996968496E-4" "SPLASH=splash10-001i-0900000000-d46f2763959d7ee271f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(=NC)NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=6.401233" "scan number=620" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2513236214043686" "computed normalized entropy=0.09280611611338548" "computed mass accuracy=1.3235867329828102" "computed mass error=-3.94580000033784E-4" "SPLASH=splash10-014i-0900000000-03833297d985eadaa74e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NCC=C(C)C)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1" "isotope=M + 0" "scan number=193" "retention time=1.476433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3141499594660586" "computed normalized entropy=0.49796188385859935" "computed mass accuracy=1.577053724365055" "computed mass error=-5.301520000102755E-4" "SPLASH=splash10-0udr-0493000000-33f865fd385a4f1e385a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCCCNCCCN)C" "computed InChI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)" "isotope=M + 0" "retention time=8.8679" "scan number=1624" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.704967612597863" "computed normalized entropy=0.6460517524439023" "computed mass accuracy=0.734909307977079" "computed mass error=-1.3829199997417163E-4" "SPLASH=splash10-0079-1900000000-5805e5ed4e5799abef25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC(C(O)=NCC2N(CCCC)CCC2)=C(OC)C=3C=CC=CC13" "computed InChI=InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)" "isotope=M + 0" "scan number=285" "retention time=2.046917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.343809918762141" "computed normalized entropy=0.44857477105853333" "computed mass accuracy=1.9199113968368697" "computed mass error=-7.031040000242683E-4" "SPLASH=splash10-014i-0419000000-201b8c3dd1fa83d999ed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=CC=2C=CC=CC12)CN3CCN(C=4C=CC=CC4OC)CC3" "computed InChI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3" "isotope=M + 0" "scan number=271" "retention time=1.993833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8659135049572984" "computed normalized entropy=0.4992184156218367" "computed mass accuracy=1.7007318610785938" "computed mass error=-6.68755999924997E-4" "SPLASH=splash10-0006-0229000000-88a93f21f1c96b167eb1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C(O)CCC5(O)C(N(CCC345)CC6CCC6)C2" "computed InChI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1" "isotope=M + 0" "scan number=855" "retention time=5.245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2634097857712343" "computed normalized entropy=0.37520011592694225" "computed mass accuracy=2.1896786857276704" "computed mass error=-7.843440000669943E-4" "SPLASH=splash10-052f-0009000000-aa1e80859d031fa828fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CCC347)CC8CC8)C2" "computed InChI=InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "retention time=4.4528" "scan number=707" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9151889050063335" "computed normalized entropy=0.5477433900366223" "computed mass accuracy=1.7309500050794544" "computed mass error=-7.18691999963994E-4" "SPLASH=splash10-014j-5017900000-23a4c782945eeb296474" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1" "computed InChI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" "isotope=M + 0" "retention time=1.055417" "scan number=101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2994058533981603" "computed normalized entropy=0.6321240934045995" "computed mass accuracy=2.0206104650975876" "computed mass error=-5.56071999994856E-4" "SPLASH=splash10-004i-0490000000-381032f1f77fe55c302f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1" "computed InChI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" "isotope=M + 0" "retention time=5.61205" "scan number=1016" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9930685001882873" "computed normalized entropy=0.7252171169986232" "computed mass accuracy=1.0008914532670083" "computed mass error=-5.817040000692941E-4" "SPLASH=splash10-00di-5492000000-6e41afe5e74f6a9a6424" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C1CCC(CC1)C(C)C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1" "isotope=M + 0" "scan number=146" "retention time=1.30095" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0038129906255806" "computed normalized entropy=0.6482644676874314" "computed mass accuracy=1.7904261958825702" "computed mass error=-5.6972400000177E-4" "SPLASH=splash10-014i-4900000000-95dffb7f56a219a4d100" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(N=C(N1CCOC=2C=CC=CC2)CC)CCCN3CCN(C=4C=CC=C(Cl)C4)CC3" "computed InChI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3" "isotope=M + 0" "scan number=248" "retention time=1.883017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.328462095987329" "computed normalized entropy=0.45117664362785054" "computed mass accuracy=0.48687508177153815" "computed mass error=-2.2894400001405302E-4" "SPLASH=splash10-00di-0190800000-61d6d57a1bdece178dff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(CSC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(O)=NC(C)(C)C)C=4C=CC=C(O)C4C" "computed InChI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1" "isotope=M + 0" "retention time=1.554067" "scan number=194" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7324596815840347" "computed normalized entropy=0.5256509202424096" "computed mass accuracy=1.326577510399489" "computed mass error=-7.539200000792334E-4" "SPLASH=splash10-0159-0309460000-366a2c4b73565896e9c3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC=C(C)CCC=C(C)C)C" "computed InChI=InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-" "isotope=M + 0" "retention time=0.9925666" "scan number=93" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7680278105700453" "computed normalized entropy=0.7314717491321776" "computed mass accuracy=0.4773940331831223" "computed mass error=9.411999999997533E-5" "SPLASH=splash10-0532-9400000000-d18f76c2c1d34cbfed9c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NNCCC(O)=NCC=1C=CC=CC1)C=2C=CN=CC2" "computed InChI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)" "isotope=M + 0" "scan number=216" "retention time=1.689783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3550240426009514" "computed normalized entropy=0.6795163014869343" "computed mass accuracy=1.8446149201679745" "computed mass error=-5.518159999837735E-4" "SPLASH=splash10-0007-2930000000-81e83f750d3b60133bb3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)OCCN=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)" "isotope=M + 0" "retention time=1.113117" "scan number=109" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6662114678766253" "computed normalized entropy=0.600958755444482" "computed mass accuracy=1.3286788140282797" "computed mass error=-2.817679999793654E-4" "SPLASH=splash10-0550-3900000000-990a2ba3c0c813b0ed30" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" "isotope=M + 0" "scan number=259" "retention time=1.75615" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7006941345681896" "computed normalized entropy=0.3043075961449393" "computed mass accuracy=0.09091847325546899" "computed mass error=1.1188000001993714E-5" "SPLASH=splash10-00di-2900000000-55686d9ffec93a8f1616" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=C(C1)C2N(C)CCC2" "computed InChI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" "isotope=M + 0" "scan number=930" "retention time=5.338833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7628471155430514" "computed normalized entropy=0.5703082834167404" "computed mass accuracy=0.4563920822419427" "computed mass error=-7.44479999923442E-5" "SPLASH=splash10-03e9-1900000000-fde9cab7c39d128fa891" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" "isotope=M + 0" "scan number=416" "retention time=4.007216" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.65722796959354" "computed normalized entropy=0.24269416029512306" "computed mass accuracy=0.7707228509210251" "computed mass error=9.559999999453339E-5" "SPLASH=splash10-00di-1900000000-fc5c19517205f8c5f10c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=1C=NC=CC1" "computed InChI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)" "isotope=M + 0" "retention time=7.080867" "scan number=1259" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8478170121390626" "computed normalized entropy=0.43569175717113906" "computed mass accuracy=0.928506809151918" "computed mass error=-1.6811599996913174E-4" "SPLASH=splash10-0019-0900000000-3eba76939723b5063401" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC)C1C=2C=CC=CC2N(=O)=O)C)C" "computed InChI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" "isotope=M + 0" "scan number=97" "retention time=1.0249" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.717038916997512" "computed normalized entropy=0.7269339440026242" "computed mass accuracy=0.4675452776132746" "computed mass error=-1.6229599992811927E-4" "SPLASH=splash10-001r-0439000000-d64056746ce5481085a3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(NCCN(CCO)CCCC2=CC=C(C=C2)N(=O)=O)N(C(=O)N1C)C" "computed InChI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3" "isotope=M + 0" "scan number=491" "retention time=3.209533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4005441352897157" "computed normalized entropy=0.42986575718232484" "computed mass accuracy=1.4646785550338934" "computed mass error=-5.949640000153522E-4" "SPLASH=splash10-0udi-0190300000-2a09a58d4da8ac967a85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(=CC2C(=NC1)C=3C=CC=CC3)N(=O)=O)C" "computed InChI=InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" "isotope=M + 0" "scan number=90" "retention time=0.98495" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.023123885137039" "computed normalized entropy=0.3219340954413675" "computed mass accuracy=1.9158102062887548" "computed mass error=-5.672760000265953E-4" "SPLASH=splash10-0002-0090000000-1ec48e3f03500ed35705" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCOC)C1=C(NC(=C(C(=O)OC(C)C)C1C=2C=CC=C(C2)N(=O)=O)C)C" "computed InChI=InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3" "isotope=M + 0" "retention time=0.9435833" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4347047379213262" "computed normalized entropy=0.5436428840787966" "computed mass accuracy=1.8540270837287525" "computed mass error=-7.771719999709603E-4" "SPLASH=splash10-0f6x-0019000000-3d39ede7ba81d3bc0194" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC=1C=CC=CC1C(O)=NC2=NC=C(S2)N(=O)=O)C" "computed InChI=InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)" "isotope=M + 0" "retention time=1.0033" "scan number=92" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3140511648376128" "computed normalized entropy=0.3943488945006324" "computed mass accuracy=1.517330442748266" "computed mass error=-4.6738800000412084E-4" "SPLASH=splash10-00di-0920000000-93fcb2a6fb98ac3e9976" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=1C=CC=2N=C(O)CN=C(C=3C=CC=CC3)C2C1" "computed InChI=InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)" "isotope=M + 0" "retention time=1.196967" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9592547120176349" "computed normalized entropy=0.3059341354049911" "computed mass accuracy=1.4790194083641108" "computed mass error=-4.1721199994526614E-4" "SPLASH=splash10-001i-0090000000-27c2ef6d94d681843051" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=C(NC)NCCSCC=1N=C(SC1)CN(C)C" "computed InChI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+" "isotope=M + 0" "retention time=4.645884" "scan number=744" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3842309879391563" "computed normalized entropy=0.7317864772008901" "computed mass accuracy=1.6346842890638333" "computed mass error=-5.42911999957596E-4" "SPLASH=splash10-053r-7968000000-1e83169c4eea9457044e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3" "computed InChI=InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3" "isotope=M + 0" "scan number=89" "retention time=1.00395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3207943313516242" "computed normalized entropy=0.46618244761641825" "computed mass accuracy=1.844688419415823" "computed mass error=-7.43664000026456E-4" "SPLASH=splash10-0uk9-0009700000-4f01d51ead64ac8edf5a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCC" "computed InChI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "scan number=1277" "retention time=6.990033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3104592806137179" "computed normalized entropy=0.22394903226968296" "computed mass accuracy=0.7922375016135653" "computed mass error=-1.0465599999065489E-4" "SPLASH=splash10-000i-9000000000-a52f6bfefeab78cbcc42" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=C(C1)C2NCCC2" "computed InChI=InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2" "isotope=M + 0" "retention time=5.984066" "scan number=993" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6324724497243686" "computed normalized entropy=0.6807938896427511" "computed mass accuracy=1.5048512108264291" "computed mass error=-2.2438399997781744E-4" "SPLASH=splash10-001i-0900000000-d48dd8251809b2278351" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC" "computed InChI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "scan number=848" "isotope=M + 2" "retention time=4.885833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2479404418722582" "computed normalized entropy=0.45009937170347214" "computed mass accuracy=19.01462039058144" "computed mass error=0.0022454079999931764" "SPLASH=splash10-014i-2900000000-ed528220f43d2906dad4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=C(OC)C=5OCOC5C=C4CCN3C" "computed InChI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1" "isotope=M + 0" "scan number=155" "retention time=1.314617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.002017851041784" "computed normalized entropy=0.5290479718821163" "computed mass accuracy=0.7921586730933315" "computed mass error=-3.280759999597649E-4" "SPLASH=splash10-00di-0094300000-4c6391bd34e795dac150" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)COC(=O)C" "computed InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "isotope=M + 0" "scan number=1382" "retention time=7.669384" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0882251879198233" "computed normalized entropy=0.7711176059697452" "computed mass accuracy=0.9034697348549696" "computed mass error=-1.3376799998354727E-4" "SPLASH=splash10-0f79-9600000000-f3ec749fa77a07bf1f4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCCN" "computed InChI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)" "isotope=M + 0" "scan number=1650" "retention time=9.23015" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.290065456354321" "computed normalized entropy=0.9215901356091979" "computed mass accuracy=0.912745156841056" "computed mass error=1.2963400001808623E-4" "SPLASH=splash10-03dj-9800000000-6cd3a43ded29761c7ba0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)COP(=O)(O)O" "computed InChI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" "isotope=M + 0" "scan number=1779" "retention time=9.852417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8818802843629507" "computed normalized entropy=0.29437887095188614" "computed mass accuracy=0.5397053916405432" "computed mass error=1.0039400004302479E-4" "SPLASH=splash10-000i-9100000000-d666077ec58a87b47f1c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(OP(=O)(O)O)C" "computed InChI=InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1" "isotope=M + 0" "retention time=9.743" "scan number=1765" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1060941026862825" "computed normalized entropy=0.40844667585412137" "computed mass accuracy=0.24831051853485764" "computed mass error=-4.966999998146093E-5" "SPLASH=splash10-0udi-2910000000-d1c1f54d56b3e0dead3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(=O)OCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)" "isotope=M + 0" "scan number=1485" "retention time=8.059733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.198946649280082" "computed normalized entropy=0.6530304316294404" "computed mass accuracy=1.1956308871881398" "computed mass error=-2.6313599997251913E-4" "SPLASH=splash10-0uk9-3910000000-4ab1a2b45713ce4ae48f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCCC(=O)O" "computed InChI=InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)" "isotope=M + 0" "retention time=1.23765" "scan number=141" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3739276919673429" "computed normalized entropy=0.4381853696260776" "computed mass accuracy=0.5886323610963712" "computed mass error=-1.8556800000624207E-4" "SPLASH=splash10-014i-0903000000-bf8aee68d91a2a1f768a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC(C(=O)O)CCCNC(=N)N)C" "computed InChI=InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" "isotope=M + 0" "retention time=10.27655" "scan number=1871" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3536731092819414" "computed normalized entropy=0.6989801989840007" "computed mass accuracy=0.3279760459621271" "computed mass error=-8.105599999908009E-5" "SPLASH=splash10-0002-3980000000-d7ebd13ba68e5820752c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=C2SC(=CC2=C(NC=3C=CC=CC13)N4CCN(C)CC4)C" "computed InChI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3" "isotope=M + 0" "retention time=4.555683" "scan number=727" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2147014067294841" "computed normalized entropy=0.4381109239123686" "computed mass accuracy=2.055389233575713" "computed mass error=-6.436400000211506E-4" "SPLASH=splash10-0a4i-3090000000-ef906a7fbe2d60c799f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(N=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCC)C(O)(C)C" "computed InChI=InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)" "isotope=M + 0" "retention time=4.757867" "scan number=761" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.767165507284629" "computed normalized entropy=0.4970443052892899" "computed mass accuracy=1.3744940054314019" "computed mass error=-6.146919999991951E-4" "SPLASH=splash10-0a4i-0290100000-4e8f33e171e92cfa9a79" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C2OCC=3C=CC=CC3C(=CCCN(C)C)C2=C1" "computed InChI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-" "isotope=M + 0" "scan number=701" "retention time=4.410867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8194271743001684" "computed normalized entropy=0.5077208201065162" "computed mass accuracy=1.0929144020572308" "computed mass error=-3.695960000413834E-4" "SPLASH=splash10-000i-1239000000-d8af81fd9678b3b52802" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" "scan number=157" "isotope=M + 0" "retention time=1.348967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9045361790152169" "computed normalized entropy=0.6357497950762362" "computed mass accuracy=1.411261652216693" "computed mass error=-4.884679999577202E-4" "SPLASH=splash10-0002-0900000000-1b46ea3ccf18edfcf317" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=3C=CC=CC3N(C2CCC1CN4C=CN=C4C)C" "computed InChI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3" "isotope=M + 0" "scan number=423" "retention time=2.828517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.180801815633679" "computed normalized entropy=0.43603394617761443" "computed mass accuracy=1.6597384546955545" "computed mass error=-4.882279999378625E-4" "SPLASH=splash10-0006-0390000000-2175e70382785898933c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(CCCCCCCCCCC)CC1OC(=O)C1CCCCCC)C(N=CO)CC(C)C" "computed InChI=InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1" "isotope=M + 0" "retention time=0.8926666" "scan number=69" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.38646366184052" "computed normalized entropy=0.8205363203368337" "computed mass accuracy=1.5104707121220387" "computed mass error=-7.497959999795967E-4" "SPLASH=splash10-03xs-7902000000-07d178d896c88eaec377" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC=C(C(=N)N1)CC2=CC(OC)=C(OC)C=C2C" "computed InChI=InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)" "isotope=M + 0" "scan number=672" "retention time=4.187817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9730208606977369" "computed normalized entropy=0.350943092602534" "computed mass accuracy=1.6420727907199355" "computed mass error=-4.5181599995203214E-4" "SPLASH=splash10-004i-0190000000-8b8bf610ee32ad48efe1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CC(O)CCl)C" "computed InChI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3" "isotope=M + 0" "scan number=104" "retention time=1.07635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.096771534307762" "computed normalized entropy=0.37945690941364474" "computed mass accuracy=1.112756710703232" "computed mass error=-2.4485999995249585E-4" "SPLASH=splash10-00b9-1950000000-8b470e78dfb8eaebf514" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCN" "computed InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" "isotope=M + 0" "scan number=1735" "retention time=9.597834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7567103995504088" "computed normalized entropy=0.47017060658523097" "computed mass accuracy=0.3484370820741284" "computed mass error=4.637600000023667E-5" "SPLASH=splash10-00di-9300000000-51928974d05e0359dc90" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" "isotope=M + 0" "retention time=2.5244" "scan number=382" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2347634332048638" "computed normalized entropy=0.481398757294326" "computed mass accuracy=0.23033882503876912" "computed mass error=-4.008399997701417E-5" "SPLASH=splash10-006x-9800000000-73908452f1825ef06943" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1C2=NC=CC=C2N=C(O)C=3C=CC=CC31)CN4CCCCC4CN(CC)CC" "computed InChI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)" "isotope=M + 0" "retention time=2.940283" "scan number=445" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1183064605221653" "computed normalized entropy=0.6168649835839328" "computed mass accuracy=1.3054496755409788" "computed mass error=-5.512320000207183E-4" "SPLASH=splash10-0072-1927600000-bd53e5387f326a5ece47" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=NC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3" "computed InChI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)" "isotope=M + 0" "retention time=1.1132" "scan number=110" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5143627834072373" "computed normalized entropy=0.5904065041291742" "computed mass accuracy=1.9357938255026104" "computed mass error=-5.693400000268412E-4" "SPLASH=splash10-002f-0190000000-644398257ae0b1dc45a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3)C2C1" "computed InChI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" "isotope=M + 0" "scan number=174" "retention time=1.367483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7289719359150093" "computed normalized entropy=0.5083421342251139" "computed mass accuracy=1.3282063750578021" "computed mass error=-3.8127199997006755E-4" "SPLASH=splash10-00ku-0090000000-46e27d125ef2833aa8ab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C(Cl)=C1)C(=NOCC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3" "computed InChI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+" "isotope=M + 0" "scan number=104" "retention time=1.076117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5831898771670363" "computed normalized entropy=0.5284817642561953" "computed mass accuracy=0.5812214960527121" "computed mass error=-2.4875600001905696E-4" "SPLASH=splash10-003r-9030500000-6906b377ef8dbd66142e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2(O)C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3" "computed InChI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1" "isotope=M + 0" "scan number=816" "retention time=4.580867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5808657102083292" "computed normalized entropy=0.42854902955565705" "computed mass accuracy=1.3732299365128138" "computed mass error=-4.3415200002527854E-4" "SPLASH=splash10-00kb-0095000000-9c58c3c523af16fc8d1e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2(O)C3N(C)CCC42C5=C(OC14)C(O)=CC=C5C3" "computed InChI=InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1" "isotope=M + 0" "retention time=5.504167" "scan number=998" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4526290057129645" "computed normalized entropy=0.4119343429501102" "computed mass accuracy=1.6022072018944713" "computed mass error=-4.8408800000743213E-4" "SPLASH=splash10-0ue9-0098000000-7d8c29707feb0d1bd852" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC[N+](C)(CC)CC)C(O)(C=1C=CC=CC1)C2CCCCC2" "computed InChI=InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1" "isotope=M + 1" "scan number=272" "retention time=2.005433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5846974097581428" "computed normalized entropy=0.5482676771349329" "computed mass accuracy=14.59209115026963" "computed mass error=-0.0050963680907329945" "SPLASH=splash10-0002-5309000000-ed67f589258ae210a840" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(C(=N)O)=C(O)C2(O)C(=O)C3=C(O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C1N(C)C" "computed InChI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" "isotope=M + 0" "retention time=6.164516" "scan number=1090" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.655582843475342" "computed normalized entropy=0.6859842296984064" "computed mass accuracy=0.555882271290712" "computed mass error=-2.5634799999352254E-4" "SPLASH=splash10-004i-0123900000-130b077e2fc4e205c5df" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(C=C1)CN2C=NC=C2" "computed InChI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+" "isotope=M + 0" "retention time=2.993367" "scan number=452" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6541199568452323" "computed normalized entropy=0.2977028218199922" "computed mass accuracy=1.543557133860535" "computed mass error=-3.5362399998462024E-4" "SPLASH=splash10-03di-0920000000-4549eecf0c238f7b5992" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"InChI=InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15-" "computed SMILES=N(=NC1=CC=C(C=C1)N(C)C)C=2C=CC=CC2" "isotope=M + 0" "scan number=98" "retention time=1.02415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5243347402666254" "computed normalized entropy=0.47356121304525334" "computed mass accuracy=1.6515907637703122" "computed mass error=-3.734799999790539E-4" "SPLASH=splash10-004i-3290000000-1b9810e0bb5c6cba8d0a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(OC)C=C1" "computed InChI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" "isotope=M + 0" "scan number=159" "retention time=1.29935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.057215454369165" "computed normalized entropy=0.5990748747351844" "computed mass accuracy=1.4381553224210013" "computed mass error=-2.201159999799529E-4" "SPLASH=splash10-0a4r-2900000000-1f91181c72681a2f88d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC=CC3=C2C(CN1C4CN5CCC4CC5)CCC3" "computed InChI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1" "isotope=M + 0" "retention time=4.0518" "scan number=639" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3713646922828524" "computed normalized entropy=0.5357659999177271" "computed mass accuracy=2.151405387927363" "computed mass error=-6.393879999677665E-4" "SPLASH=splash10-000i-1900000000-bf015eeab5e4223335ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.333333333333334"
"computed SMILES=O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC" "computed InChI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" "isotope=M + 0" "scan number=130" "retention time=1.210517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.56564228007864" "computed normalized entropy=0.4926418379474798" "computed mass accuracy=1.586641179119373" "computed mass error=-6.094000000302913E-4" "SPLASH=splash10-0udr-0950000000-884e6f9b32fb20ed7e3d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCN=C(O)C(O)C(C)(C)CO" "computed InChI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" "isotope=M + 0" "scan number=569" "retention time=3.501633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3995325971681187" "computed normalized entropy=0.6862655249519105" "computed mass accuracy=1.5838987884488394" "computed mass error=-3.4864399995626627E-4" "SPLASH=splash10-0006-9440000000-9181dd2dfe0d4ea8ad65" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=2C=C(OC)C(OC)=CC2C1CC3=CC=C(OC)C(OC)=C3" "computed InChI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3" "isotope=M + 0" "scan number=200" "retention time=1.541833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9563710127181284" "computed normalized entropy=0.3308816625769444" "computed mass accuracy=0.9823550509285124" "computed mass error=-3.341519999935372E-4" "SPLASH=splash10-0006-0019000000-fcb7415fd327dce5a8e4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=C(OP(=O)(OCC)OCC)C=C1" "computed InChI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" "isotope=M + 0" "retention time=1.021317" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0512440508633962" "computed normalized entropy=0.5357629086767982" "computed mass accuracy=0.18184966345122405" "computed mass error=5.0202000011267955E-5" "SPLASH=splash10-00di-1490000000-9d0d36148bf257f08e4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N=C(O)CC)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3" "computed InChI=InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)" "isotope=M + 0" "scan number=86" "retention time=0.98275" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.246464110739454" "computed normalized entropy=0.7408590548151842" "computed mass accuracy=1.8971865935650303" "computed mass error=-7.040559999609286E-4" "SPLASH=splash10-00di-1897000000-30572770b3eac82123cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C=C1)C2CCNCC2COC3=CC=C4OCOC4=C3" "computed InChI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" "isotope=M + 0" "retention time=3.0846" "scan number=466" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1249618182426757" "computed normalized entropy=0.6447412006829237" "computed mass accuracy=1.8104530857041643" "computed mass error=-5.977199999733784E-4" "SPLASH=splash10-006x-4900000000-dfbe92a4c49b64bbe753" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)C4(N)CC4" "computed InChI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1" "isotope=M + 0" "retention time=2.489133" "scan number=368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6788298740327399" "computed normalized entropy=0.49359966083835466" "computed mass accuracy=1.1318407376398982" "computed mass error=-3.6118000002716144E-4" "SPLASH=splash10-014i-0039000000-6cee1b81b10f81a0adec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=CC(=C1)C(F)(F)F)C2=C(SC(=C2C)C)N" "computed InChI=InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3" "isotope=M + 0" "retention time=0.9409333" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9955654083215654" "computed normalized entropy=0.3881423254714278" "computed mass accuracy=1.8184805404904965" "computed mass error=-5.456640000147672E-4" "SPLASH=splash10-0fk9-0907000000-0b07947ed035756d5fb3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(C)CC3)CC" "computed InChI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)" "isotope=M + 0" "retention time=3.648267" "scan number=565" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3983598670892088" "computed normalized entropy=0.4196500733430928" "computed mass accuracy=1.3338692111468924" "computed mass error=-4.457199999592376E-4" "SPLASH=splash10-001i-0049000000-d79a03c5bf63190c2c4b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C(O1)C=2C=CC=CC2" "computed InChI=InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)" "isotope=M + 0" "retention time=1.389683" "scan number=161" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44509645663128405" "computed normalized entropy=0.16865736550564953" "computed mass accuracy=0.8668872627268402" "computed mass error=-1.5349599999581187E-4" "SPLASH=splash10-0a4i-0900000000-1fe1761d23269f004bba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)CCC(CO)CO" "computed InChI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)" "isotope=M + 0" "retention time=6.714483" "scan number=1117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0357590354581925" "computed normalized entropy=0.40381266493435025" "computed mass accuracy=1.4376423515486083" "computed mass error=-3.6534000000187916E-4" "SPLASH=splash10-0udi-0950000000-63e3603a9cc6b4893125" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=CN2C)N(C(=O)N1CCCCC(=O)C)C" "computed InChI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3" "isotope=M + 0" "scan number=105" "retention time=1.09295" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4426926693913114" "computed normalized entropy=0.5466696964865245" "computed mass accuracy=2.029184874024126" "computed mass error=-5.664359999855151E-4" "SPLASH=splash10-003r-2960000000-fd22fb26792a532f547a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S(C)CC1CN(CCC)C2CC3=CNC4=CC=CC(=C43)C2C1" "computed InChI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1" "isotope=M + 0" "scan number=345" "retention time=2.4101" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1972285270433052" "computed normalized entropy=0.3454471317552349" "computed mass accuracy=1.7317642400553" "computed mass error=-5.458320000002459E-4" "SPLASH=splash10-014i-0019000000-366f9901995faca3c0b2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C(=O)C2CCCCC12)CCCCN3CCN(C4=NSC=5C=CC=CC54)CC3" "computed InChI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+" "isotope=M + 0" "retention time=2.138833" "scan number=291" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0099614005212598" "computed normalized entropy=0.306435494711143" "computed mass accuracy=1.4587482292472893" "computed mass error=-6.232000000068183E-4" "SPLASH=splash10-004i-0110900000-b404398f35c84e5ae572" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O1CCN(C)C(C)C1C=2C=CC=CC2" "computed InChI=InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3" "isotope=M + 0" "retention time=2.5162" "scan number=401" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8698421216621054" "computed normalized entropy=0.2954186273910674" "computed mass accuracy=0.9897256190958589" "computed mass error=-1.9016399997440203E-4" "SPLASH=splash10-0006-0900000000-960dda93582aad1de5b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O1CCN(C)C(C)C1C=2C=CC=CC2" "computed InChI=InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3" "isotope=M + 0" "retention time=2.710433" "scan number=440" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8720572801730844" "computed normalized entropy=0.28212400616679423" "computed mass accuracy=0.4692663924773021" "computed mass error=-9.016399997108238E-5" "SPLASH=splash10-0006-0900000000-a0fc121e4242cbf3f02f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NNCCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2" "retention time=4.446517" "isotope=M + 0" "scan number=711" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7596950356600709" "computed normalized entropy=0.3653360868449162" "computed mass accuracy=0.9072025391408896" "computed mass error=-1.2438399997449778E-4" "SPLASH=splash10-0a4i-0900000000-a9a473b259fb0e041a0f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCC=1C=CC=CC1)C" "computed InChI=InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" "isotope=M + 0" "scan number=102" "retention time=1.021767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.726961119792622" "computed normalized entropy=0.7443469997764356" "computed mass accuracy=0.034066060428265536" "computed mass error=-5.623999982162786E-6" "SPLASH=splash10-014i-5900000000-e66dc5741f7813cc0d2d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" "isotope=M + 0" "scan number=960" "retention time=4.868883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9503740376616194" "computed normalized entropy=0.3601187541462664" "computed mass accuracy=0.6113852568164712" "computed mass error=7.464800000889227E-5" "SPLASH=splash10-00di-0900000000-9e10905b8bb08ec2f5d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" "isotope=M + 0" "retention time=5.395233" "scan number=1071" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7532348888681395" "computed normalized entropy=0.6643413423397434" "computed mass accuracy=1.7273695947976402" "computed mass error=2.091239999941763E-4" "SPLASH=splash10-0fkc-5900000000-e375585e514c08e5af0b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CCC=1C=CC=CC1" "computed InChI=InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" "isotope=M + 0" "scan number=1108" "retention time=5.585834" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7757665611976639" "computed normalized entropy=0.7146210346972846" "computed mass accuracy=1.7273695947976402" "computed mass error=2.091239999941763E-4" "SPLASH=splash10-0fkc-5900000000-1216169df32ca3ad5045" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CC=1C=CC=CC1)CCC(=N)O" "computed InChI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1" "isotope=M + 0" "scan number=1084" "retention time=5.981383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.735362456172249" "computed normalized entropy=0.5699949636337337" "computed mass accuracy=1.0674190360344242" "computed mass error=-2.829919999953745E-4" "SPLASH=splash10-001i-2900000000-a770f73893c2eb177292" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)" "isotope=M + 0" "retention time=2.879133" "scan number=481" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2372300621033019" "computed normalized entropy=0.4568711693748269" "computed mass accuracy=0.35661380731896153" "computed mass error=-6.921199999965211E-5" "SPLASH=splash10-0006-9800000000-a982d12a420757e9bad8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" "isotope=M + 0" "retention time=6.864067" "scan number=1247" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5153975967487496" "computed normalized entropy=0.5465641494511185" "computed mass accuracy=0.9307943289729255" "computed mass error=-1.545920000012302E-4" "SPLASH=splash10-01b9-0900000000-bf87bdc0b8a1ec2e9948" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C=1C=CC=CC1)CN" "computed InChI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" "scan number=995" "isotope=M + 0" "retention time=5.506067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9894534436217797" "computed normalized entropy=0.614781990642521" "computed mass accuracy=1.0136199844703255" "computed mass error=-1.3997199999948862E-4" "SPLASH=splash10-00di-3900000000-0a9a6811fdab0ae6c503" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C=1C=CC=CC1)CN" "computed InChI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" "isotope=M + 0" "scan number=1019" "retention time=5.62765" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3566440360168794" "computed normalized entropy=0.6971771212948827" "computed mass accuracy=0.28946066838511164" "computed mass error=-3.997199999616896E-5" "SPLASH=splash10-000i-0900000000-a2b985393beb1be4c90e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC=1C=CC=CC1" "computed InChI=InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" "isotope=M + 0" "scan number=1254" "retention time=7.051167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1026390634088088" "computed normalized entropy=0.38918320984264376" "computed mass accuracy=0.4075869893928228" "computed mass error=-7.133399998338064E-5" "SPLASH=splash10-004i-2900000000-ce205b3ff1039fef675e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(C=1C=CC=CC1)C(N)C" "computed InChI=InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3" "isotope=M + 0" "scan number=957" "retention time=5.294683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0034220682195691" "computed normalized entropy=0.3912054112493783" "computed mass accuracy=0.591925809998845" "computed mass error=-9.003599998891332E-5" "SPLASH=splash10-001i-0900000000-fa76726ce434a44ae222" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" "isotope=M + 0" "scan number=205" "retention time=1.504883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8253049702987348" "computed normalized entropy=0.25040831929866847" "computed mass accuracy=1.4524211986639661" "computed mass error=-3.995479999616691E-4" "SPLASH=splash10-0a4i-0900000000-e492c2cae7ee69e62342" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1C=CC=CC1)C=2C(O)=CC(O)=CC2O" "computed InChI=InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H" "isotope=M + 0" "retention time=1.344817" "scan number=107" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3650941675458799" "computed normalized entropy=0.3752747309904435" "computed mass accuracy=0.9313380541341877" "computed mass error=2.1520000001373774E-4" "SPLASH=splash10-0udi-0910000000-ff6723015489644fa040" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C=C(O)C1" "computed InChI=InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" "isotope=M + 0" "retention time=1.147783" "scan number=82" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7426284629358586" "computed normalized entropy=0.26784660017513917" "computed mass accuracy=1.0228976748775735" "computed mass error=1.2994800000853957E-4" "SPLASH=splash10-0002-9000000000-5022d578c737151d6c4d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC[N+](C)(C)C" "computed InChI=InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1" "isotope=M + 0" "retention time=9.190617" "scan number=1655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2646638426429777" "computed normalized entropy=0.4792104470225169" "computed mass accuracy=2.866085514461003" "computed mass error=5.275698187290345E-4" "SPLASH=splash10-001i-3900000000-ca82658ef896bf367f47" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(OP(=O)(O)O)=C" "computed InChI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" "retention time=9.05005" "isotope=M + 0" "scan number=1634" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3921495172611733" "computed normalized entropy=0.5427590658705821" "computed mass accuracy=0.2988941330952877" "computed mass error=-5.0509999994119426E-5" "SPLASH=splash10-0udi-1900000000-abd4bcefaacd80ae9f05" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CP(=O)(O)O" "computed InChI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" "retention time=9.72955" "scan number=1734" "isotope=M + 2" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6416289743201915" "computed normalized entropy=0.6400239324587947" "computed mass accuracy=3.2916723407904698" "computed mass error=4.641100000242204E-4" "SPLASH=splash10-0002-9300000000-116fddb25a0bdecb2fc3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(OP(=O)(O)O)C=C1" "computed InChI=InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)" "isotope=M + 0" "scan number=1752" "retention time=9.721867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3367941332852193" "computed normalized entropy=0.4821465666950115" "computed mass accuracy=0.0010150832544266442" "computed mass error=2.6600002911436604E-7" "SPLASH=splash10-014i-0290000000-2c6bd9c8302b4c7269e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1C(=O)O" "computed InChI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)" "isotope=M + 0" "scan number=83" "retention time=1.153717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3627507840319" "computed normalized entropy=0.14598165450716147" "computed mass accuracy=0.09176580316491134" "computed mass error=1.5327999989267482E-5" "SPLASH=splash10-0002-0900000000-c3bbdcf25c7ce86784bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC)OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C" "computed InChI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1" "isotope=M + 0" "scan number=484" "retention time=3.1704" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3665408288590808" "computed normalized entropy=0.47279067999673324" "computed mass accuracy=1.639974189675245" "computed mass error=-4.5291199995745046E-4" "SPLASH=splash10-03xr-0960000000-d59f928629ba3e9eed72" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1" "isotope=M + 0" "retention time=5.178367" "scan number=916" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.135880973018109" "computed normalized entropy=0.5644222884270615" "computed mass accuracy=0.22025748016659225" "computed mass error=-7.010799998852235E-5" "SPLASH=splash10-03di-9025000000-9d379673b9db4e85ae15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C" "computed InChI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1" "isotope=M + 0" "retention time=1.214517" "scan number=129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3419000568247323" "computed normalized entropy=0.6885516463852658" "computed mass accuracy=20.986146200906735" "computed mass error=-0.00652891599997929" "SPLASH=splash10-03di-1529000000-7cbd1e22365e3da11325" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C2N=C(O)CC2)CSC1" "computed InChI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=7.30295" "scan number=1225" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6712235895536984" "computed normalized entropy=0.5489279923991545" "computed mass accuracy=0.6278653825583916" "computed mass error=-1.5386399999783862E-4" "SPLASH=splash10-001i-6930000000-e988bcfefbeaddf0ec09" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC(CC2=CN=CN2C)C1CC" "computed InChI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1" "isotope=M + 0" "scan number=310" "retention time=2.2283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3735967726702369" "computed normalized entropy=0.14565463898280465" "computed mass accuracy=1.2133801179940886" "computed mass error=-2.5375199999189135E-4" "SPLASH=splash10-0a4i-0090000000-267ca54acc411d40d0f2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CN=C(N=C1C=CNC=C1)NC(C)C(C)(C)C" "computed InChI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)" "isotope=M + 0" "retention time=1.487183" "scan number=176" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6266873437701403" "computed normalized entropy=0.5741492595969729" "computed mass accuracy=1.7126638444354843" "computed mass error=-4.2160799998214316E-4" "SPLASH=splash10-006t-3970000000-f58b5be9a7b21cd7a01a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2" "computed InChI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" "isotope=M + 0" "scan number=109" "retention time=1.113417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.039829311731297" "computed normalized entropy=0.33640085098202277" "computed mass accuracy=2.070697736957754" "computed mass error=-7.395000000087748E-4" "SPLASH=splash10-0a59-0609000000-f7663af7e121b838c65f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCCCC1" "computed InChI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)" "isotope=M + 0" "retention time=7.669567" "scan number=1391" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2227249232059068" "computed normalized entropy=0.47670528841006266" "computed mass accuracy=0.4196601945318607" "computed mass error=-5.4591999997910534E-5" "SPLASH=splash10-001i-9300000000-4b69fa6afde79148397f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3" "computed InChI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" "isotope=M + 0" "retention time=1.095333" "scan number=115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.523024921078318" "computed normalized entropy=0.47923194583257617" "computed mass accuracy=1.9901503863709917" "computed mass error=-5.694680000374319E-4" "SPLASH=splash10-0f79-0190000000-42a98be8ec98d360bdb0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(N=C2C=CC=CN12)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3" "computed InChI=InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3" "isotope=M + 0" "scan number=570" "retention time=3.501117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.763463546037946" "computed normalized entropy=0.30724033279201085" "computed mass accuracy=1.3476376993947827" "computed mass error=-5.312279999998282E-4" "SPLASH=splash10-000l-0904000000-3a4cdfcf0bf0fa03d15b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S1(=O)C=2C=CC=CC2C(O)=C(C(O)=NC3=NC=CC=C3)N1C" "computed InChI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)" "isotope=M + 0" "scan number=92" "retention time=1.01845" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.555046422233831" "computed normalized entropy=0.5190872482035919" "computed mass accuracy=1.9661438138447787" "computed mass error=-6.528959999627659E-4" "SPLASH=splash10-0002-9603000000-27f09c6b905141e3317d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4" "computed InChI=InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1" "isotope=M + 0" "scan number=164" "retention time=1.360333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7423003391505638" "computed normalized entropy=0.4723115408955704" "computed mass accuracy=0.9770053139851097" "computed mass error=-4.124680000359149E-4" "SPLASH=splash10-00di-1022900000-ed25f2fde8789a3960fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S1C=CC2=C1CCC=3C=CC=CC3C2=C4CCN(C)CC4" "computed InChI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" "isotope=M + 0" "retention time=2.334633" "scan number=341" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0462628493753083" "computed normalized entropy=0.31398518493701244" "computed mass accuracy=0.8329391027850925" "computed mass error=-2.466720000029454E-4" "SPLASH=splash10-0002-4090000000-313a967e608e1879de01" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1SC2=C(N1)CCC(NCCC)C2" "computed InChI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1" "isotope=M + 0" "retention time=5.698483" "scan number=935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.357600650082712" "computed normalized entropy=0.1237213341521858" "computed mass accuracy=0.917135187593206" "computed mass error=-1.945439999815335E-4" "SPLASH=splash10-0udi-0900000000-6579d4e83a43f2c59a88" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3)CC4CC4" "computed InChI=InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2" "isotope=M + 0" "scan number=109" "retention time=1.0742" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1558921614354016" "computed normalized entropy=0.3335199778210558" "computed mass accuracy=1.5897526281233767" "computed mass error=-5.168440000034025E-4" "SPLASH=splash10-00b9-0089000000-e00f828c20c57cb729f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C=1OC=CC1)N2CCN(C3=NC=4C=C(OC)C(OC)=CC4C(=N)N3)CC2" "computed InChI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)" "isotope=M + 0" "retention time=3.745483" "scan number=593" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1960731987625457" "computed normalized entropy=0.3629042478102357" "computed mass accuracy=1.3800072416860196" "computed mass error=-5.301520000102755E-4" "SPLASH=splash10-001i-0019000000-e3fd23c25f19a2fb3dfc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(C)CC4" "computed InChI=InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3" "isotope=M + 0" "retention time=2.557667" "scan number=373" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4853583065968246" "computed normalized entropy=0.5242663104467407" "computed mass accuracy=1.129102957068079" "computed mass error=-4.2244800005164507E-4" "SPLASH=splash10-00dl-1907000000-cbf9518b15e9f8ec1490" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1" "computed InChI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" "isotope=M + 0" "scan number=85" "retention time=0.96805" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.416897291988728" "computed normalized entropy=0.6031186278433996" "computed mass accuracy=1.4471908571725576" "computed mass error=-4.561999999737054E-4" "SPLASH=splash10-015a-3397000000-1ac59b3e5593b44d07ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1" "computed InChI=InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1" "isotope=M + 0" "scan number=1506" "retention time=8.528116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0184906336026516" "computed normalized entropy=0.4423248620437782" "computed mass accuracy=0.07423239442063102" "computed mass error=1.7008000014584468E-5" "SPLASH=splash10-00di-9230000000-21e214fb850afe1c694d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCCC1" "computed InChI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "retention time=7.67205" "scan number=1357" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.49494181214358124" "computed normalized entropy=0.30752463845904776" "computed mass accuracy=0.8225331629614836" "computed mass error=9.547199999815348E-5" "SPLASH=splash10-00di-9100000000-ae2c5d9a8d5b85b87c44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(N=C(O)CC)C=C1Cl" "computed InChI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)" "isotope=M + 0" "scan number=109" "retention time=1.079283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0475836024755492" "computed normalized entropy=0.45495977788746067" "computed mass accuracy=0.48039226933723833" "computed mass error=1.0473200001115401E-4" "SPLASH=splash10-03xr-0960000000-e52e21d50c1db70bcbac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C([O-])CC(OC(=O)CC)C[N+](C)(C)C" "computed InChI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" "isotope=M + 0" "scan number=1159" "retention time=6.556133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2062175402137725" "computed normalized entropy=0.6198731944531758" "computed mass accuracy=0.38547969040854535" "computed mass error=-8.40879999941535E-5" "SPLASH=splash10-000i-9130000000-d5a2ff21135e756bb6e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C=1C=CC=CC1)(CC=2C=CC=CC2)C(C)CN(C)C)CC" "computed InChI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1" "isotope=M + 0" "retention time=2.006683" "scan number=300" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3532221153710561" "computed normalized entropy=0.16075831256142278" "computed mass accuracy=1.4847986605428014" "computed mass error=-5.051679999610315E-4" "SPLASH=splash10-0a4i-9000000000-5fc35af8c536d4f30977" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(OC)C=C(OC)C2" "computed InChI=InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" "isotope=M + 0" "retention time=0.9815" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3895687041134437" "computed normalized entropy=0.591031017371514" "computed mass accuracy=0.8570884070065029" "computed mass error=-2.2037199994429102E-4" "SPLASH=splash10-0a4i-0590000000-f7245b950f0cacf34524" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1" "computed InChI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" "isotope=M + 0" "retention time=2.444633" "scan number=374" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.31674310416599966" "computed normalized entropy=0.1627737561879565" "computed mass accuracy=2.7085398575126" "computed mass error=3.2787199999972927E-4" "SPLASH=splash10-00di-0900000000-da4d678e203e4227f258" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCCCCN" "computed InChI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" "isotope=M + 0" "scan number=1652" "retention time=9.204683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5471748693796881" "computed normalized entropy=0.30538410918259457" "computed mass accuracy=5.337534985585737" "computed mass error=4.7561599998857673E-4" "SPLASH=splash10-00di-9000000000-c38095195466aeba3152" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)COC1=CC(=C(F)C=C1Cl)C2=NN(C(OC(F)F)=C2Cl)C" "computed InChI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3" "isotope=M + 0" "scan number=97" "retention time=1.019867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.215059319131684" "computed normalized entropy=0.6578154789389506" "computed mass accuracy=0.5397122468627288" "computed mass error=-2.2291600004109569E-4" "SPLASH=splash10-01p9-0039200000-8a52eacec6027899d490" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=CC1" "computed InChI=InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" "isotope=M + 0" "retention time=6.634367" "scan number=1310" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.20555627280769617" "computed normalized entropy=0.10563502785957933" "computed mass accuracy=5.557032411776462" "computed mass error=4.448400000001129E-4" "SPLASH=splash10-001i-9000000000-6117b82caccef5bfbe36" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C" "computed InChI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)" "isotope=M + 0" "retention time=7.7044" "scan number=1422" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3144557053829857" "computed normalized entropy=0.4740896819060595" "computed mass accuracy=0.2029174474003494" "computed mass error=5.033000002185872E-5" "SPLASH=splash10-0udi-0930000000-9be0c4b613fc716673c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C(=NC=C(C1CN)CO)C" "computed InChI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" "isotope=M + 0" "scan number=1433" "retention time=7.988317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6318306716422554" "computed normalized entropy=0.2875585309573809" "computed mass accuracy=0.3171195719776464" "computed mass error=-5.3623999974661274E-5" "SPLASH=splash10-0udi-0900000000-858ff7799cb515b26392" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C(=NC=C(C1CO)CO)C" "computed InChI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" "isotope=M + 0" "retention time=3.7783" "scan number=620" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4573005463533417" "computed normalized entropy=0.47145924662730937" "computed mass accuracy=0.994890669590078" "computed mass error=-1.6921199997455005E-4" "SPLASH=splash10-0uk9-0900000000-9d4e400b664acbb7f752" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N=C(O)CC1" "computed InChI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1" "isotope=M + 0" "scan number=1571" "retention time=8.7083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7738699847963693" "computed normalized entropy=0.3721527964528465" "computed mass accuracy=1.00665897745158" "computed mass error=1.3091600001757797E-4" "SPLASH=splash10-001i-9100000000-6f5f099aa948e7829cdb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCOCCN1CCN(C2=NC=3C=CC=CC3SC=4C=CC=CC42)CC1" "computed InChI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2" "isotope=M + 0" "retention time=2.535583" "scan number=367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.453235419412338" "computed normalized entropy=0.5241438832075932" "computed mass accuracy=1.8846702777699451" "computed mass error=-7.240400000227964E-4" "SPLASH=splash10-0ue9-0093000000-1ef2d0077d37df0f57cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=NC=CC=C1C(=O)O" "computed InChI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" "retention time=2.156667" "isotope=M + 0" "scan number=220" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0357340834586957" "computed normalized entropy=0.5596387258114652" "computed mass accuracy=0.20020341696549493" "computed mass error=-3.363999996963685E-5" "SPLASH=splash10-0fk9-2900000000-dff06da413a308efcefe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCCCOC)=C3C" "computed InChI=InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)" "isotope=M + 0" "scan number=364" "retention time=2.441183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7359707238252393" "computed normalized entropy=0.5055262645003104" "computed mass accuracy=30.158304143910716" "computed mass error=0.010861467999973229" "SPLASH=splash10-03di-0790000000-e66d1ce336471ac040fb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC=1C=CC=CC1)CN=C(O)C(CSC(=O)C)CC=2C=CC=CC2" "computed InChI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)" "isotope=M + 0" "retention time=0.9464333" "scan number=79" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5407978011846517" "computed normalized entropy=0.4984718988607308" "computed mass accuracy=1.4378563297455775" "computed mass error=-5.55215999952452E-4" "SPLASH=splash10-0006-9120000000-30cd9f703427f05426e8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=C(Cl)C(OC)=C(C(O)=NCC2N(CC)CCC2)C1O" "computed InChI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1" "isotope=M + 0" "scan number=294" "retention time=2.108867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.374003643877236" "computed normalized entropy=0.5529397428247291" "computed mass accuracy=0.7890124838223668" "computed mass error=-2.738599999361213E-4" "SPLASH=splash10-01ot-1908000000-9831c77f9d75ee5197bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC(=O)C=1SC(=CC1)N(C)CC=2C=CC3=NC(=NC(O)=C3C2)C)C(=O)O" "computed InChI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1" "isotope=M + 0" "retention time=7.351783" "scan number=1233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.07208174416923" "computed normalized entropy=0.3641039096937687" "computed mass accuracy=0.8307485697737317" "computed mass error=-3.814240000110658E-4" "SPLASH=splash10-03k9-0809000000-97ea7103aba0875e16dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)C3CCCC3C1" "computed InChI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1" "isotope=M + 0" "retention time=1.401933" "scan number=163" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7817550292235467" "computed normalized entropy=0.6051254727404658" "computed mass accuracy=1.673204506541645" "computed mass error=-6.981239999390709E-4" "SPLASH=splash10-001i-0591200000-34744b171f7589f64858" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C=C(NC)NCCSCC=1OC(=CC1)CN(C)C" "computed InChI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+" "isotope=M + 0" "scan number=902" "retention time=5.181" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.723591060898854" "computed normalized entropy=0.6927039282288067" "computed mass accuracy=1.7057509484394429" "computed mass error=-5.375639998987936E-4" "SPLASH=splash10-004i-1910000000-9463e5659c57c0fb5144" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)CN2CCN(CC2)CC(O)COC=3C=CC=CC3OC" "computed InChI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)" "isotope=M + 0" "scan number=420" "retention time=2.7898" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9366415972032087" "computed normalized entropy=0.5286226312717203" "computed mass accuracy=1.1267521441125212" "computed mass error=-4.8253600004954933E-4" "SPLASH=splash10-004i-1320900000-7277e5a4992d9ffd16ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(C=1C=CC=CC1)(C)CC=2C=CC=CC2)CN" "computed InChI=InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" "isotope=M + 0" "scan number=703" "retention time=4.410767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4015264722715866" "computed normalized entropy=0.6086752131488808" "computed mass accuracy=1.2604188144262654" "computed mass error=-3.392599999756385E-4" "SPLASH=splash10-002b-8900000000-e65d456ec3aca9539031" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(C=C1OCC)CC(O)=NC(C=2C=CC=CC2N3CCCCC3)CC(C)C" "computed InChI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1" "isotope=M + 0" "scan number=92" "retention time=1.008483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5303159804998483" "computed normalized entropy=0.4950808678920635" "computed mass accuracy=1.949443813011425" "computed mass error=-8.836319999545594E-4" "SPLASH=splash10-001i-3390300000-d4bb0926b4c379e175cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2" "computed InChI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" "scan number=207" "isotope=M + 0" "retention time=1.414983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.279677675506555" "computed normalized entropy=0.5988651953339059" "computed mass accuracy=0.5248863087926109" "computed mass error=-1.202439999588023E-4" "SPLASH=splash10-004r-0950000000-ee034f274366ea530150" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C" "computed InChI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" "isotope=M + 0" "scan number=114" "retention time=1.11095" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.84713804694242" "computed normalized entropy=0.8137978508372757" "computed mass accuracy=0.02037075020427997" "computed mass error=-6.135999967682437E-6" "SPLASH=splash10-0zmj-1931000000-e0c38172d49a3fc60c21" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "computed InChI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" "scan number=1082" "isotope=M + 0" "retention time=5.995117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6558524704824915" "computed normalized entropy=0.4821952942398198" "computed mass accuracy=1.48579458816037" "computed mass error=-5.603599999517428E-4" "SPLASH=splash10-004l-2069000000-6572d0fb4d4fbd3c5bdb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C5=NC6(NC5=C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(=O)C4=C(O)C3C)CCN(CC6)CC(C)C)C)C" "computed InChI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15?,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1" "isotope=M + 0" "scan number=408" "retention time=2.758633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3316845675263087" "computed normalized entropy=0.7460262233361901" "computed mass accuracy=0.6900763964421204" "computed mass error=-5.848040000273613E-4" "SPLASH=splash10-014i-2901000270-15c54cac883b3d57d098" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C(=O)C(=CNN5CCN(CC5)C6CCCC6)C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C" "computed InChI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12-,22-17?,25-14+,32-23-/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1" "isotope=M + 0" "scan number=243" "retention time=1.810533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.788180872887143" "computed normalized entropy=0.8377616087834305" "computed mass accuracy=0.9681232787324336" "computed mass error=-8.494879999716431E-4" "SPLASH=splash10-0udj-1900000000-e692cd5f7588e034184b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C=5N=C6C=C(C=CN6C5C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C)C" "computed InChI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15?,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1" "isotope=M + 0" "retention time=1.181533" "scan number=120" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.719265453996135" "computed normalized entropy=0.8285958468536142" "computed mass accuracy=0.5537571125681051" "computed mass error=-4.3545200003336504E-4" "SPLASH=splash10-0udi-2900000100-ad14fbc20b2929464c74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)OC1=CC=C2NC(=N)SC2=C1" "computed InChI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)" "isotope=M + 0" "scan number=95" "retention time=1.030467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1489630454168953" "computed normalized entropy=0.06212241506404646" "computed mass accuracy=1.4656123198923932" "computed mass error=-3.4443999999211883E-4" "SPLASH=splash10-000i-0090000000-13ba0f78f6d8e1b9ef36" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)C=3C=CC=CC3N2CCCN4CC(NC(C)C4)C" "computed InChI=InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+" "isotope=M + 0" "retention time=2.87315" "scan number=437" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2937963235282113" "computed normalized entropy=0.4249587086294107" "computed mass accuracy=1.780929729227971" "computed mass error=-5.738640000458872E-4" "SPLASH=splash10-00di-0309000000-eedc6b16124e0ab2fb43" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(N=C2N1CCCC2)C)CCN3CCC(C4=NOC=5C=C(F)C=CC54)CC3" "computed InChI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" "isotope=M + 0" "retention time=3.5227" "scan number=546" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7012106784843697" "computed normalized entropy=0.3191347328430463" "computed mass accuracy=1.4112302826787826" "computed mass error=-5.80323999997745E-4" "SPLASH=splash10-0006-0900400000-3a18f969c0268031fe58" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC(CC=1C=CC=CC1)C(O)CC(N=C(O)C(N=C(O)N(C)CC=2N=C(SC2)C(C)C)C(C)C)CC=3C=CC=CC3)OCC=4SC=NC4" "computed InChI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1" "isotope=M + 0" "retention time=1.154467" "scan number=119" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1029804671519883" "computed normalized entropy=0.6124019519948345" "computed mass accuracy=0.18942496970711026" "computed mass error=-1.366360002066358E-4" "SPLASH=splash10-00kb-0950000000-96df3badbf43f7aac976" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NN(C1)CC=2C=CC=3NC=C(C3C2)CCN(C)C" "computed InChI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3" "isotope=M + 0" "retention time=5.111017" "scan number=826" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3470700746179054" "computed normalized entropy=0.5104360786335367" "computed mass accuracy=1.5605233576620015" "computed mass error=-4.2160800001056487E-4" "SPLASH=splash10-0zfr-2590000000-48fc2b335a5a4334729b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NCC(C2=CC=C(OC)C(OC3CCCC3)=C2)C1" "computed InChI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)" "isotope=M + 0" "scan number=108" "retention time=1.11655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7654188856571038" "computed normalized entropy=0.5798672605537492" "computed mass accuracy=1.8812792200375759" "computed mass error=-5.195319999984349E-4" "SPLASH=splash10-056r-0590000000-c70b65498ba5d2a53f3e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)C2N(CCC)CCCC2" "computed InChI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1" "isotope=M + 0" "scan number=345" "retention time=2.417117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.13851021104987507" "computed normalized entropy=0.06303871369297916" "computed mass accuracy=1.7784589511908544" "computed mass error=-4.894519999538716E-4" "SPLASH=splash10-004i-0900000000-9bb80a4fb52edd3a1bc0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(S1)CC2=CC=C(OCCN(C3=NC=CC=C3)C)C=C2" "computed InChI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)" "isotope=M + 0" "retention time=1.236767" "scan number=131" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1036684999415376" "computed normalized entropy=0.3519918787713293" "computed mass accuracy=1.9224435965254214" "computed mass error=-6.884679999643595E-4" "SPLASH=splash10-0a4r-0809000000-db80e8555150c13b5bc8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(O)=NCCCOC1=CC=CC(=C1)CN2CCCCC2)C" "computed InChI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)" "isotope=M + 0" "retention time=3.006217" "scan number=461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4805011125421204" "computed normalized entropy=0.47217472289401097" "computed mass accuracy=1.3841918812483738" "computed mass error=-4.833759999769427E-4" "SPLASH=splash10-0002-0239000000-2b4107b3a35982e32318" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O(C=1C=CC=2NC=C(C2C1)C3=CCNCC3)C" "computed InChI=InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3" "isotope=M + 0" "scan number=747" "retention time=4.61065" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6500178504884637" "computed normalized entropy=0.25342326880549776" "computed mass accuracy=1.0436370444197758" "computed mass error=-2.3913199999014978E-4" "SPLASH=splash10-0udi-0190000000-dcd8215a59a0daf2bb8a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN2C3=C(SCC2)C(=C(F)C=C3C1=O)N4CCN(C)CC4" "computed InChI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)" "isotope=M + 0" "scan number=750" "retention time=4.653934" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5416271063236502" "computed normalized entropy=0.4789333886114645" "computed mass accuracy=1.5562684009027636" "computed mass error=-5.666559999895071E-4" "SPLASH=splash10-03k9-0029000000-c54e8928eee96a30209e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5" "computed InChI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" "isotope=M + 0" "scan number=1088" "retention time=6.60405" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0957686007481726" "computed normalized entropy=0.3254150083845096" "computed mass accuracy=0.754106697378933" "computed mass error=-4.6087999999144813E-4" "SPLASH=splash10-0udi-2009000000-f5afbdb9632526edc458" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" "isotope=M + 0" "scan number=1497" "retention time=8.703083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3667761097733504" "computed normalized entropy=0.44892955717395633" "computed mass accuracy=1.2067144359750575" "computed mass error=-4.647399999839763E-4" "SPLASH=splash10-0019-0900000000-3ca756d7bc50ba4455fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C([O-])C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1" "retention time=9.699083" "isotope=M + 0" "scan number=1663" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9940054945831616" "computed normalized entropy=0.6194726367441675" "computed mass accuracy=1.5403066413102193" "computed mass error=-6.14804000008462E-4" "SPLASH=splash10-0udi-3690000000-4ff2f5f029721897e5cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1CO)C(O)CNCCCCCCOCCCCC=2C=CC=CC2" "computed InChI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2" "isotope=M + 0" "scan number=759" "retention time=4.74815" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.51109343741148" "computed normalized entropy=0.6761935388101963" "computed mass accuracy=1.2843885951145655" "computed mass error=-5.346639999856961E-4" "SPLASH=splash10-001j-2349000000-6e3b1eef52be0ba25de0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC(C(O)=NC(CC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(O)=NC(C)(C)C)CC(=N)O)C=4N=C5C=CC=CC5=CC4" "computed InChI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1" "isotope=M + 0" "retention time=2.851017" "scan number=426" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.534594290716794" "computed normalized entropy=0.6324890328703123" "computed mass accuracy=0.6623561140484885" "computed mass error=-4.447000000027401E-4" "SPLASH=splash10-00di-0341498000-99f92a6ec5a5822905ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC" "computed InChI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" "isotope=M + 0" "retention time=7.822667" "scan number=1397" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9478618301487745" "computed normalized entropy=0.4871046233090134" "computed mass accuracy=5.1694389964867655" "computed mass error=4.655359999929942E-4" "SPLASH=splash10-0006-9000000000-9aaa77e994ae0af72dd9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(=C1)C23CC4=NC=5C=CC=CC5C=C4CC3CN(C)CC2" "computed InChI=InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1" "isotope=M + 0" "scan number=834" "retention time=5.113383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3314426735182803" "computed normalized entropy=0.11256564522594062" "computed mass accuracy=1.8522489428968991" "computed mass error=-6.393879999677665E-4" "SPLASH=splash10-0002-0009000000-17349587ea59b4c11f0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO" "computed InChI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1" "isotope=M + 0" "retention time=3.74825" "scan number=593" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6683973453533143" "computed normalized entropy=0.5479996877936882" "computed mass accuracy=1.7561904536460715" "computed mass error=-5.341520000001765E-4" "SPLASH=splash10-0zg0-0905000000-d6ab1fc68e54c5b63a12" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1" "computed InChI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" "isotope=M + 0" "scan number=84" "retention time=1.160367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2313531714968957" "computed normalized entropy=0.4181961929621945" "computed mass accuracy=0.3380685585457974" "computed mass error=6.526399999984278E-5" "SPLASH=splash10-0006-0900000000-43b95723fa4c47df22b7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CC(O)C)C" "computed InChI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3" "isotope=M + 0" "retention time=1.1193" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1414226855026297" "computed normalized entropy=0.4028721267663145" "computed mass accuracy=1.16725984764914" "computed mass error=-2.1721199999547025E-4" "SPLASH=splash10-004i-0900000000-83cc54efcd401977b28f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C#CCN(C)C(C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1" "isotope=M + 0" "retention time=1.478767" "scan number=175" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2756250802708753" "computed normalized entropy=0.5319769777861093" "computed mass accuracy=0.9330339867327676" "computed mass error=-1.7554399997266046E-4" "SPLASH=splash10-00kf-9800000000-2a3fedf7a0d979481281" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CO" "computed InChI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" "isotope=M + 0" "scan number=1731" "retention time=8.64635" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6827262593481573" "computed normalized entropy=0.328321929548753" "computed mass accuracy=3.1203712959523546" "computed mass error=3.3091600001000643E-4" "SPLASH=splash10-03di-9000000000-4c59ea3d66750f3a27ec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2" "computed InChI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" "isotope=M + 0" "scan number=389" "retention time=2.671083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3098469648527296" "computed normalized entropy=0.46231850757044146" "computed mass accuracy=1.2444561190996557" "computed mass error=-3.8090400005330594E-4" "SPLASH=splash10-056r-0950000000-cb2b29f1cd62d48b173d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)C2(CCC2)C(N(C)C)CC(C)C" "computed InChI=InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3" "isotope=M + 0" "retention time=1.8571" "scan number=250" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0067897035191478" "computed normalized entropy=0.6492274803080872" "computed mass accuracy=1.2617213864108299" "computed mass error=-3.5351200000377503E-4" "SPLASH=splash10-004r-1910000000-70a6ec6f992bb6de8de5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1" "computed InChI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+" "isotope=M + 0" "retention time=1.407217" "scan number=181" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1842634508363146" "computed normalized entropy=0.6095303215496225" "computed mass accuracy=0.664150178705668" "computed mass error=-1.4948399996228545E-4" "SPLASH=splash10-056r-0970000000-a0889637c81e3f9d9e63" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=BrC=1C=C2C(=CC1O)C(C=3C=CC=CC3)CN(C)CC2" "computed InChI=InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3" "isotope=M + 0" "scan number=431" "retention time=2.914967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3255235823526057" "computed normalized entropy=0.39364631124730437" "computed mass accuracy=1.0609276942614578" "computed mass error=-3.5229599996000616E-4" "SPLASH=splash10-001i-1119000000-689720b6d83b67395da3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" "isotope=M + 0" "scan number=1144" "retention time=9.748966" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.12580222198421" "computed normalized entropy=0.6604175922416182" "computed mass accuracy=0.5500422919883675" "computed mass error=-1.4469000001327004E-4" "SPLASH=splash10-014i-9200000000-8b2bf85bdd6f2d60d2ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)C(O)CNC(C)C)C" "computed InChI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3" "isotope=M + 0" "retention time=4.87385" "scan number=792" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3977341015239602" "computed normalized entropy=0.5161403953867122" "computed mass accuracy=1.975277362633594" "computed mass error=-5.395000000021355E-4" "SPLASH=splash10-0bt9-0290000000-242f0fe347d6ff8b00bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCCCNCCCCNCCCN" "computed InChI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" "isotope=M + 0" "scan number=792" "retention time=7.243866" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3810609308915316" "computed normalized entropy=0.5384359448945735" "computed mass accuracy=0.3797206125605113" "computed mass error=7.716800001844604E-5" "SPLASH=splash10-03fr-1900000000-b3ee0db8886ab1b6aacc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(C=CC1)N2CCC(N)CC2" "computed InChI=InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2" "isotope=M + 0" "scan number=788" "retention time=4.847784" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1117026255520042" "computed normalized entropy=0.4212498959672379" "computed mass accuracy=0.9482933802036714" "computed mass error=-2.011279999862836E-4" "SPLASH=splash10-0005-0910000000-151c40cfb79a510c4e6a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1(C)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC21C" "computed InChI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1" "isotope=M + 0" "scan number=131" "retention time=1.194733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0138494747822766" "computed normalized entropy=0.3656689023690677" "computed mass accuracy=1.9426826551331755" "computed mass error=-6.396439999321046E-4" "SPLASH=splash10-004i-0009000000-9bd84ec017bd25bc6c04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(C=C2)CO)C" "computed InChI=InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1" "isotope=M + 0" "retention time=1.615067" "scan number=204" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1737484155995273" "computed normalized entropy=0.3986322772876112" "computed mass accuracy=1.7009630959288708" "computed mass error=-3.828639999881034E-4" "SPLASH=splash10-004i-3900000000-e0b9ba7bcf96aac518b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" "isotope=M + 0" "scan number=1575" "retention time=8.74415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.17795596057039" "computed normalized entropy=0.47404435119157784" "computed mass accuracy=40.19776519618827" "computed mass error=0.004223744000000806" "SPLASH=splash10-000i-9000000000-1974ef25fb1c7fc1a17f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC)CC=1C=CC=2NC=C(C2C1)CCN(C)C" "computed InChI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3" "isotope=M + 0" "retention time=4.307233" "scan number=690" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2728542423239546" "computed normalized entropy=0.5308214486108559" "computed mass accuracy=1.431446976584652" "computed mass error=-4.23911999973825E-4" "SPLASH=splash10-0a4i-9050000000-927c9f189e05fb707c16" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)C(O)CNC" "computed InChI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" "isotope=M + 0" "scan number=1025" "retention time=5.672067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8197098091142556" "computed normalized entropy=0.3106070489320363" "computed mass accuracy=0.6225751300144013" "computed mass error=-1.0465599999065489E-4" "SPLASH=splash10-0udi-0900000000-713563618acf32311431" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C=2C=CC=CC2NC3=C1CCCC3" "computed InChI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)" "isotope=M + 0" "retention time=3.86265" "scan number=608" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6028096020686056" "computed normalized entropy=0.21741760587615666" "computed mass accuracy=1.378285850737067" "computed mass error=-2.744479999705618E-4" "SPLASH=splash10-0002-0900000000-0a6dae46a022e4cb92cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(=CC2CCC(O)C(OC)C2)C)C(C)C(O)CC(=O)C(C=C(C)CC(C)CC(OC)C3OC(O)(C(=O)C(=O)N4CCCCC14)C(C)CC3OC)CC=C" "computed InChI=InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" "isotope=M + 0" "scan number=103" "retention time=1.0684" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.469401183169345" "computed normalized entropy=0.9057502874138642" "computed mass accuracy=1.1841663826135098" "computed mass error=-9.526480000658921E-4" "SPLASH=splash10-001i-2930010100-862f133949804a233e54" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1" "computed InChI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1" "isotope=M + 0" "scan number=130" "retention time=1.1903" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3835894392097012" "computed normalized entropy=0.6552667990657276" "computed mass accuracy=0.338561564431484" "computed mass error=-1.32087999986652E-4" "SPLASH=splash10-014r-0491000000-245692fd8ed508ed3580" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)NC" "computed InChI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" "isotope=M + 0" "retention time=9.118834" "scan number=1568" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0781860387730684" "computed normalized entropy=0.6539178219475095" "computed mass accuracy=1.066712348367458" "computed mass error=-2.0175199998107018E-4" "SPLASH=splash10-0079-3900000000-44d25e91980d51df3277" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCN" "computed InChI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" "isotope=M + 0" "scan number=1369" "retention time=7.673584" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.022176105742538" "computed normalized entropy=0.4262805458345339" "computed mass accuracy=1.2689520330259807" "computed mass error=1.5991600000120343E-4" "SPLASH=splash10-004i-0900000000-6316d6db78b4827c287a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "computed InChI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1" "isotope=M + 0" "retention time=6.1221" "scan number=1077" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.11208177510516" "computed normalized entropy=0.708184727042799" "computed mass accuracy=0.8711627092729864" "computed mass error=-4.49780000053579E-4" "SPLASH=splash10-03dr-0786900000-907fbbf8f5952d4287ec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(NNC=C1C=NC=2C=CC(OC)=CC21)NCCCCC" "computed InChI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21)/b12-11+" "isotope=M + 0" "scan number=425" "retention time=2.837233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1332242069819976" "computed normalized entropy=0.5571752447064348" "computed mass accuracy=2.105766141124191" "computed mass error=-6.363559999726931E-4" "SPLASH=splash10-0udi-1829000000-4a615b9e4e3f711d547d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)CN3C4=CC(=CC(=C4N=C3CCC)C)C5=NC=6C=CC=CC6N5C" "computed InChI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" "isotope=M + 0" "scan number=135" "retention time=1.250633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.144838908792758" "computed normalized entropy=0.3821566162301202" "computed mass accuracy=0.6835598993442521" "computed mass error=-3.522000000657499E-4" "SPLASH=splash10-014i-0000490000-a47495139d7061bf6b88" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=2C=CC(Cl)=CC2C(=NC1O)C=3C=CC=CC3)C" "computed InChI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3" "isotope=M + 0" "retention time=1.153517" "scan number=127" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5344609597030376" "computed normalized entropy=0.521138651729654" "computed mass accuracy=1.432660607080052" "computed mass error=-4.3133600001965533E-4" "SPLASH=splash10-0a4i-0092000000-d4c2dbd15618857a468e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N)C=1N=CN2C(=O)N(N=NC12)C" "computed InChI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)" "isotope=M + 0" "scan number=152" "retention time=1.334433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0770994548060902" "computed normalized entropy=0.38016884858520505" "computed mass accuracy=1.0224015608760098" "computed mass error=-1.994319999880645E-4" "SPLASH=splash10-000i-3900000000-79f80a4471438cb8f703" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCN(C2=NC=3C=C(OC)C(OC)=CC3C(=N)N2)CC1)C4OCCC4" "computed InChI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)" "scan number=756" "isotope=M + 0" "retention time=4.660984" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0578279095497813" "computed normalized entropy=0.373366838670654" "computed mass accuracy=1.8812088289856432" "computed mass error=-7.302800000275056E-4" "SPLASH=splash10-000i-0029000000-e52dc0edcf69aa11aced" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C(#CC(C)(C)C)C=CCN(C)CC1=CC=CC=2C=CC=CC21" "computed InChI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+" "isotope=M + 0" "retention time=1.330033" "scan number=150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2681921121856865" "computed normalized entropy=0.3693060097979675" "computed mass accuracy=1.970531687763273" "computed mass error=-5.758000000355423E-4" "SPLASH=splash10-0006-1910000000-22779071fab63d176b72" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)CCNC(CO)(CO)CO" "computed InChI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" "isotope=M + 0" "scan number=1415" "retention time=7.70355" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7566269002943815" "computed normalized entropy=0.5602392411921051" "computed mass accuracy=1.235281589356402" "computed mass error=-2.8419999998163803E-4" "SPLASH=splash10-000i-0930000000-b35b682ceb3794da5ba8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1" "computed InChI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" "isotope=M + 0" "scan number=99" "retention time=1.05385" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9655876041046119" "computed normalized entropy=0.519421010640364" "computed mass accuracy=1.058503353398147" "computed mass error=-3.061360000060631E-4" "SPLASH=splash10-000j-5490000000-acd8450ede2070b71c8b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(O)=NCC" "computed InChI=InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" "isotope=M + 0" "retention time=7.663233" "scan number=1370" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6769710618039126" "computed normalized entropy=0.619254052646943" "computed mass accuracy=0.4665240498085773" "computed mass error=8.16920000090704E-5" "SPLASH=splash10-0a59-3900000000-96b28291c6ff2491c0a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1NCSC1" "computed InChI=InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)" "isotope=M + 0" "retention time=6.917634" "scan number=1232" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9222274082370896" "computed normalized entropy=0.3595499480542547" "computed mass accuracy=0.5561263356412647" "computed mass error=7.453599999962535E-5" "SPLASH=splash10-000i-9100000000-fc6e171c57d538235900" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=2C=CC(N)=CC2SC3=CC(=[NH2+])C=CC13" "computed InChI=InChI=1S/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2/p+1" "isotope=M + 0" "scan number=932" "retention time=5.234733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.07365181283269542" "computed normalized entropy=0.030715191638349966" "computed mass accuracy=1.5515288982508357" "computed mass error=3.538398187004077E-4" "SPLASH=splash10-004i-0090000000-0aa542a382251323fbac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)CO" "computed InChI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1" "isotope=M + 0" "scan number=205" "retention time=1.561933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0064609357244263" "computed normalized entropy=0.37165519875325215" "computed mass accuracy=79.51540525642416" "computed mass error=-0.009784799999991378" "SPLASH=splash10-00dj-5900000000-048f3926c71d8a6286cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(O)C" "computed InChI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" "scan number=1458" "isotope=M + 0" "retention time=8.211717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.349455868059577" "computed normalized entropy=0.6934831336969496" "computed mass accuracy=0.6733985422187767" "computed mass error=8.085200001062276E-5" "SPLASH=splash10-05fr-9200000000-2573e042cc7f67bad0c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2)C" "computed InChI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" "isotope=M + 0" "retention time=2.570717" "scan number=398" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3563023644865586" "computed normalized entropy=0.4787152253577862" "computed mass accuracy=1.4296668163157358" "computed mass error=-3.4754799997926966E-4" "SPLASH=splash10-004i-1900000000-a227afe1e8ab22f49332" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)O)C(O)C2)C" "computed InChI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" "scan number=1499" "isotope=M + 0" "retention time=8.28435" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.49349691361317577" "computed normalized entropy=0.214322986418488" "computed mass accuracy=0.8607283518753734" "computed mass error=-2.780699999789249E-4" "SPLASH=splash10-001i-9000000000-3aa9ce90f74334c59835" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC(=CC=C1C(C)C)C" "computed InChI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" "retention time=1.526067" "isotope=M + 0" "scan number=201" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.308782885516044" "computed normalized entropy=0.7086293664331014" "computed mass accuracy=0.389989398589206" "computed mass error=5.8932000001732376E-5" "SPLASH=splash10-0a4i-3900000000-440d461db669f5d9568d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1CN(CCC=C(C=2SC=CC2C)C=3SC=CC3C)CCC1" "computed InChI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1" "isotope=M + 0" "scan number=623" "retention time=3.938983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1497277519390785" "computed normalized entropy=0.6096165542157868" "computed mass accuracy=1.1884952259468446" "computed mass error=-4.470400000400332E-4" "SPLASH=splash10-002b-0897000000-f62c900080d7ae544cb2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=CC1CN2CC=3C=CSC3CC2" "computed InChI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2" "isotope=M + 0" "retention time=1.123717" "scan number=110" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0851250990053198" "computed normalized entropy=0.45253231503266056" "computed mass accuracy=1.2274762790662643" "computed mass error=-3.2412799998837727E-4" "SPLASH=splash10-0w29-0930000000-f8e251db04b1b813a90d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CN=C(N1CCS(=O)(=O)CC)C" "computed InChI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3" "isotope=M + 0" "retention time=1.042317" "scan number=96" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3394400557908548" "computed normalized entropy=0.4549050142550569" "computed mass accuracy=1.4225685047777195" "computed mass error=-3.5289599995280696E-4" "SPLASH=splash10-00di-0900000000-285d014dca079e7b4d7e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC=1C(=CC=CC1C)C)C(N)C" "computed InChI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)" "isotope=M + 0" "retention time=4.965133" "scan number=805" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7864520924512466" "computed normalized entropy=0.3415518040328424" "computed mass accuracy=0.7203932617912289" "computed mass error=-1.3913199998683012E-4" "SPLASH=splash10-00di-0900000000-e9eebc8fe5333e5f0e1a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)C" "computed InChI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1" "isotope=M + 0" "retention time=2.132383" "scan number=314" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4445549856291067" "computed normalized entropy=0.4247195394826385" "computed mass accuracy=1.657061989505745" "computed mass error=-5.406120000088777E-4" "SPLASH=splash10-004i-0219000000-242f62d00162aa6c4cc7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(OCCCCC=2N=NNN2)C(=C1O)CCC)C" "computed InChI=InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)" "isotope=M + 0" "retention time=1.03525" "scan number=96" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2421848143619383" "computed normalized entropy=0.6120232251941726" "computed mass accuracy=2.0883914130426047" "computed mass error=-6.665639999710038E-4" "SPLASH=splash10-004i-1920000000-76431d4bd967c6b08dd1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(OCC12OCC3OC(OC3C2OC(O1)(C)C)(C)C)N" "computed InChI=InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1" "isotope=M + 0" "retention time=1.099267" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.547675883759915" "computed normalized entropy=0.7903682970807508" "computed mass accuracy=0.694982715706942" "computed mass error=2.3636800000303992E-4" "SPLASH=splash10-057i-5930000000-0fbf1164beae296ec748" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=C(C5=CC4C3)CN(C)C" "computed InChI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1" "isotope=M + 0" "retention time=5.71595" "scan number=940" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0978915974221983" "computed normalized entropy=0.405417741877659" "computed mass accuracy=1.0584251959690347" "computed mass error=-4.46836000037365E-4" "SPLASH=splash10-004i-0009000000-55c1864e49a5097eca04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C2=CC=C(C(=O)C=3C=CC=CC3)N2CC1" "computed InChI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)" "isotope=M + 0" "scan number=141" "retention time=1.287867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5216315936731564" "computed normalized entropy=0.20991999587495946" "computed mass accuracy=2.0276591267976025" "computed mass error=-5.192760000340968E-4" "SPLASH=splash10-0a4i-0900000000-1c2b5a823d8e64e8a62e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC(O)=NC(C)C)C1=CNC=CC1=NC2=CC=CC(=C2)C" "computed InChI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)" "isotope=M + 0" "retention time=1.44705" "scan number=177" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.942895904894764" "computed normalized entropy=0.3202293922768589" "computed mass accuracy=1.3963184166318927" "computed mass error=-4.874999999628926E-4" "SPLASH=splash10-03di-0090000000-50da3ab495c5a399ee86" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClCCC(C=1C=CC=CC1)=C(C=2C=CC=CC2)C3=CC=C(OCCN(C)C)C=C3" "computed InChI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-" "isotope=M + 0" "retention time=1.88555" "scan number=253" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0132875763853788" "computed normalized entropy=0.3654662403613957" "computed mass accuracy=0.7833617967387406" "computed mass error=-3.181959999665196E-4" "SPLASH=splash10-05fr-9000500000-a09e3ad6d4017bad0d66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN(C2=NC(=C(F)C=C2C1=O)N3CCC(N)C3)C4=CC=C(F)C=C4F" "computed InChI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)" "isotope=M + 0" "scan number=782" "retention time=4.871083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1142307094937045" "computed normalized entropy=0.3461552324837904" "computed mass accuracy=1.4835246075276403" "computed mass error=-6.009999999605498E-4" "SPLASH=splash10-0a4i-0003900000-8f669a69af558c724956" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1(C=2C=CC=C(OC)C2)CCCCC1CN(C)C" "computed InChI=InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1" "isotope=M + 0" "retention time=2.521433" "scan number=363" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5372634922555719" "computed normalized entropy=0.19839495295799872" "computed mass accuracy=1.533107692168534" "computed mass error=-4.0503999997554274E-4" "SPLASH=splash10-0a4i-9010000000-6b1ad77b080a28208e3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1N=C(O)C=CC2=CC=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+" "isotope=M + 0" "retention time=1.257667" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3644784470574239" "computed normalized entropy=0.20341929445164444" "computed mass accuracy=2.2816359518523353" "computed mass error=-7.486439999411232E-4" "SPLASH=splash10-0006-0900000000-0a5acc09119f70f5d1ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N2C=CC=CC2=NN1CCCN3CCN(C=4C=CC=C(Cl)C4)CC3" "computed InChI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" "isotope=M + 0" "scan number=336" "retention time=2.38115" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6540625665955605" "computed normalized entropy=0.28405576349193007" "computed mass accuracy=1.2467926936963694" "computed mass error=-4.640039999799228E-4" "SPLASH=splash10-004i-0900000000-969bc9ba9c9dbe270532" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4Cl" "computed InChI=InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" "isotope=M + 0" "scan number=159" "retention time=1.296567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0481784929598994" "computed normalized entropy=0.30244038275194285" "computed mass accuracy=1.3926338000933864" "computed mass error=-4.777439999656963E-4" "SPLASH=splash10-0006-0009000000-83ea14ef7097006a3ce7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=CC(OC2=CC=3N=C(SC)NC3C=C2Cl)=C1Cl" "computed InChI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)" "isotope=M + 0" "scan number=90" "retention time=1.0076" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8920167667781034" "computed normalized entropy=0.29776251190826813" "computed mass accuracy=0.8161086656980842" "computed mass error=-2.929479999238538E-4" "SPLASH=splash10-0a4i-0009000000-c1f44ae83b3978b8584b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(C)CC4" "computed InChI=InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" "isotope=M + 0" "retention time=2.14635" "scan number=296" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.684550977447542" "computed normalized entropy=0.5233351856673494" "computed mass accuracy=1.9095633495682094" "computed mass error=-7.794280000439358E-4" "SPLASH=splash10-0a4l-1900700000-234d252f74dcd510c29b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2N(C(=N)O)C=3C=CC=CC3C1" "computed InChI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)" "isotope=M + 0" "retention time=1.127117" "scan number=113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5802698225643452" "computed normalized entropy=0.5699618590700157" "computed mass accuracy=2.1874019642747458" "computed mass error=-5.536239999912596E-4" "SPLASH=splash10-052r-0090000000-7829bcc9c403ab3e9941" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(C=1C=CC=CC1)(N(C)C)CC)C2=CC(OC)=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3" "isotope=M + 0" "scan number=179" "retention time=1.4656" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7561097178621041" "computed normalized entropy=0.5455661583136745" "computed mass accuracy=1.4142504353250398" "computed mass error=-5.490280000230996E-4" "SPLASH=splash10-000t-0911000000-b14b48e4ebd6ecb23eb7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(C)(C)C" "computed InChI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3" "isotope=M + 0" "scan number=1012" "retention time=5.612534" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0482092715629683" "computed normalized entropy=0.47706059834527836" "computed mass accuracy=7.888029240110266" "computed mass error=6.000919999991083E-4" "SPLASH=splash10-0a4i-9000000000-8d2b2124d747896737b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)N(C=3C=CC=CC3CC2)CC(C)CN(C)C" "computed InChI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" "isotope=M + 0" "scan number=345" "retention time=2.2511" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1910462116564533" "computed normalized entropy=0.45131502006062635" "computed mass accuracy=1.26968512931097" "computed mass error=-3.7483199997723204E-4" "SPLASH=splash10-0udi-3930000000-07636813e0283fee8db4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)N(C=3C=CC=CC3CC2)CC(C)CN(C)C" "computed InChI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" "isotope=M + 0" "scan number=359" "retention time=2.321567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1846220940061656" "computed normalized entropy=0.5144748385675529" "computed mass accuracy=0.25348150916782103" "computed mass error=-7.483199999569479E-5" "SPLASH=splash10-0udi-3930000000-7b556fad76292533ae4c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=CC=CC1N(CC=2C=CC=CC2)CCN(C)C" "computed InChI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3" "isotope=M + 0" "scan number=269" "retention time=1.977167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6746657174570845" "computed normalized entropy=0.28135745756308284" "computed mass accuracy=2.044154058628664" "computed mass error=-5.236719999857087E-4" "SPLASH=splash10-03di-0090000000-7de995b34e82efc6978f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N(C)C(CC2)C1)C3=CNC=4C=CC=CC43" "computed InChI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?" "scan number=591" "isotope=M + 0" "retention time=3.809567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9265617863158547" "computed normalized entropy=0.3421508899424141" "computed mass accuracy=1.5916717428087441" "computed mass error=-4.5388000000912143E-4" "SPLASH=splash10-000i-0490000000-8ead4ab85b4974b5592f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1CNCCC1)C2=CC(OC)=C(OC)C(OC)=C2" "computed InChI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)" "isotope=M + 0" "retention time=5.035167" "scan number=819" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0556412639696493" "computed normalized entropy=0.42482129622845644" "computed mass accuracy=1.4676004725956737" "computed mass error=-4.3318399997360757E-4" "SPLASH=splash10-0002-1950000000-e03c78b05a901ba1c3f2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=NCCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" "isotope=M + 0" "scan number=885" "retention time=5.003383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.12001004008859359" "computed normalized entropy=0.05004807401306585" "computed mass accuracy=0.7720573628894164" "computed mass error=-1.2438399997449778E-4" "SPLASH=splash10-0006-0900000000-5e41df00c2952b78d010" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C=1C=CC2=C(C1)NC3=C2CCNC3" "computed InChI=InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2" "isotope=M + 0" "scan number=792" "retention time=4.898983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.08339670544710834" "computed normalized entropy=0.037955476334701026" "computed mass accuracy=0.718537414818666" "computed mass error=-1.2438399997449778E-4" "SPLASH=splash10-0006-0900000000-e8d486a0c1365b8b8593" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" "isotope=M + 0" "retention time=6.819133" "scan number=1197" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4519631603640584" "computed normalized entropy=0.47690998836907267" "computed mass accuracy=0.7490309462253515" "computed mass error=-1.5362399997798093E-4" "SPLASH=splash10-000j-0900000000-594de55c432f373fd7ef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1" "isotope=M + 0" "scan number=1041" "retention time=5.909517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5957689938255957" "computed normalized entropy=0.5892686159126954" "computed mass accuracy=0.18634766708513004" "computed mass error=-3.803600000651386E-5" "SPLASH=splash10-0a4r-0900000000-fa5738e40b4cd8c0b3f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3" "computed InChI=InChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)" "isotope=M + 0" "retention time=7.086383" "scan number=1294" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.277005748021145" "computed normalized entropy=0.40182004968787244" "computed mass accuracy=0.4452275015285143" "computed mass error=-2.262680000058026E-4" "SPLASH=splash10-000i-0931000000-e20bca25d312645616e5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2" "computed InChI=InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1" "isotope=M + 0" "retention time=7.376266" "scan number=1324" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1623515150461368" "computed normalized entropy=0.3488235825552681" "computed mass accuracy=0.8626539282736416" "computed mass error=-2.977399999508634E-4" "SPLASH=splash10-000i-0900000000-426137358ab4ba6c19e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1)CCN" "computed InChI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" "isotope=M + 0" "scan number=994" "retention time=5.58305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6255044971504218" "computed normalized entropy=0.3214457242304262" "computed mass accuracy=1.0136199844703255" "computed mass error=-1.3997199999948862E-4" "SPLASH=splash10-00di-1900000000-250565882bd358186e72" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" "isotope=M + 0" "retention time=7.609583" "scan number=1333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7972150851165125" "computed normalized entropy=0.6636564877508636" "computed mass accuracy=0.7182945201236327" "computed mass error=1.307880000069872E-4" "SPLASH=splash10-00kr-0900000000-b0a9f1503ab7c0b00428" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=C2C(=CC1O)C(C=3C=CC=CC3)CN(C)CC2" "computed InChI=InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1" "isotope=M + 0" "retention time=2.88705" "scan number=435" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0626161415293711" "computed normalized entropy=0.35470998223373784" "computed mass accuracy=1.6239238218112346" "computed mass error=-4.67875999959233E-4" "SPLASH=splash10-000i-1190000000-7542dc26dc00ca24e99d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=CC(O)=N1" "computed InChI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" "isotope=M + 0" "scan number=358" "retention time=2.398367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0933872160440135" "computed normalized entropy=0.5258081047860294" "computed mass accuracy=2.181912119096383" "computed mass error=2.466319999996358E-4" "SPLASH=splash10-03di-6900000000-2833fad6859069a002e6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(NCCCN2CCN(C=3C=CC=CC3OC)CC2)N(C(=O)N1C)C" "computed InChI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3" "isotope=M + 0" "retention time=4.580867" "scan number=777" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1139430435751234" "computed normalized entropy=0.6155943274378229" "computed mass accuracy=1.3285499614657856" "computed mass error=-5.157880000297155E-4" "SPLASH=splash10-000i-0479000000-2c081841f2dcc7482458" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)N" "computed InChI=InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" "isotope=M + 0" "scan number=443" "retention time=2.77085" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.01960149349535421" "computed normalized entropy=0.028278977459764792" "computed mass accuracy=11.979809427899163" "computed mass error=7.312520000084533E-4" "SPLASH=splash10-03di-9000000000-c56d1c2b81477db87ffa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC(=N)O)C(=O)O" "computed InChI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)" "isotope=M + 0" "retention time=7.798017" "scan number=872" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3900521600055817" "computed normalized entropy=0.4906274223654089" "computed mass accuracy=0.2751924334359315" "computed mass error=5.258000004459973E-5" "SPLASH=splash10-001i-8900000000-9fdacca427e3d83c5235" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O" "computed InChI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=8.974684" "scan number=1644" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.43844595018423654" "computed normalized entropy=0.21084793267621588" "computed mass accuracy=1.0540950298324407" "computed mass error=-3.4262599996282006E-4" "SPLASH=splash10-0002-9000000000-e28600163c87d245865d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3N=C(O)C)C(O)C2O" "computed InChI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1" "isotope=M + 0" "scan number=1822" "retention time=9.8283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2899311852634257" "computed normalized entropy=0.67327206518792" "computed mass accuracy=0.08935535568616249" "computed mass error=5.433599994830729E-5" "SPLASH=splash10-0f79-2920000000-ca13a0cff6242dce5111" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3N=C(O)C)C(O)C2O" "computed InChI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15?,16-/m1/s1" "isotope=M + 0" "scan number=1756" "retention time=9.874217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.990001374167589" "computed normalized entropy=0.7758443137984764" "computed mass accuracy=0.25380495295407757" "computed mass error=1.5433600003689207E-4" "SPLASH=splash10-0f79-1930000000-5388d56ccd5185f7377c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=4.715816" "scan number=811" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.235421901635284" "computed normalized entropy=0.4123939620844822" "computed mass accuracy=0.45742414510080953" "computed mass error=-1.1210399998162757E-4" "SPLASH=splash10-03di-1900000000-b0d012a84407d68d7810" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CN=CN1" "computed InChI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" "isotope=M + 0" "retention time=3.68925" "scan number=628" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0672145400694197" "computed normalized entropy=0.8059475069384169" "computed mass accuracy=1.4630133044082376" "computed mass error=-2.0343199997796546E-4" "SPLASH=splash10-002r-9800000000-a847e4b665ffd1d53148" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCCOCN1C=NC=2C(O)=NC(=N)NC21)C(N)C(C)C" "computed InChI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1" "isotope=M + 0" "retention time=6.825917" "scan number=1143" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4994626169856338" "computed normalized entropy=0.46583425349967655" "computed mass accuracy=1.781023756509774" "computed mass error=-5.791199999976016E-4" "SPLASH=splash10-0udi-1901000000-45e5e477ba52d44d5cff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3" "computed InChI=InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)" "isotope=M + 0" "retention time=1.014017" "scan number=93" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.279700425454547" "computed normalized entropy=0.6577824997031471" "computed mass accuracy=1.8703487882311967" "computed mass error=-5.893079999168549E-4" "SPLASH=splash10-0159-0957000000-23f790a1ee9bdc5ea602" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(C)C" "computed InChI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "retention time=7.139534" "scan number=1312" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.093155776431732" "computed normalized entropy=0.40366894822954313" "computed mass accuracy=1.2313695734184287" "computed mass error=1.4540799999451792E-4" "SPLASH=splash10-014i-3900000000-8522434e8b68f8989898" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N(C(=O)CCCC)CC1=CC=C(C=C1)C2=CC=CC=C2C=3N=NNN3)C(C)C" "computed InChI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" "isotope=M + 0" "scan number=220" "retention time=1.685817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.306327554339244" "computed normalized entropy=0.6540248900359624" "computed mass accuracy=1.87007187666984" "computed mass error=-8.157880000112527E-4" "SPLASH=splash10-0a4u-0191000000-49c95a218050db7108ea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" "isotope=M + 0" "retention time=1.14815" "scan number=128" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7263718863061446" "computed normalized entropy=0.576277093098864" "computed mass accuracy=0.7847923450576968" "computed mass error=-1.2011599997663325E-4" "SPLASH=splash10-03fu-3900000000-811bae617f36bb054cfd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(NN2C(=NC(=C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(CC)CC4" "computed InChI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)" "isotope=M + 0" "retention time=1.699767" "scan number=219" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9069669605218034" "computed normalized entropy=0.5502343554167811" "computed mass accuracy=0.9208478511506246" "computed mass error=-4.5050400001400703E-4" "SPLASH=splash10-000i-5200900000-0ff4f6357d0151c5a71c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C" "computed InChI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" "isotope=M + 0" "scan number=356" "retention time=2.4436" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3635572460569585" "computed normalized entropy=0.5035199293949476" "computed mass accuracy=1.6358231700697925" "computed mass error=-4.551039999682871E-4" "SPLASH=splash10-0a4i-9140000000-873773929a950d4d9c9b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(C1=CC=C(OC)C(OC)=C1)(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)C(C)C" "computed InChI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" "isotope=M + 0" "retention time=1.8761" "scan number=254" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5131621905700985" "computed normalized entropy=0.4493701376324208" "computed mass accuracy=2.050774287577788" "computed mass error=-9.336960000041472E-4" "SPLASH=splash10-066r-0901600000-f3c19613f82b2fbb10f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2CCC3C(CCC4(C)C(OC(=O)C)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1N6CCCCC6)C" "computed InChI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1" "isotope=M + 0" "retention time=5.525833" "scan number=904" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5034457913226291" "computed normalized entropy=0.4561651114562945" "computed mass accuracy=0.6030244874213297" "computed mass error=-3.361441812330668E-4" "SPLASH=splash10-0a4i-0302090000-234f0722ce2d40c8d5ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1CCCCC1N2CCC(C=3C=CC=CC3)CC2" "computed InChI=InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1" "isotope=M + 0" "retention time=2.646833" "scan number=393" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6676961103375152" "computed normalized entropy=0.2784509056387214" "computed mass accuracy=1.1161388557215464" "computed mass error=-2.904199999420598E-4" "SPLASH=splash10-03di-0090000000-b17d73cac827125e56f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN1C2=CC(OC)=C(C=C2C34CCN5CC=CC(CC)(C(OC(=O)C)C(O)(C(=O)OC)C13)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C6" "computed InChI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" "isotope=M + 0" "scan number=580" "retention time=3.7037" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.597611829432222" "computed normalized entropy=0.586260264723728" "computed mass accuracy=0.26652558078046956" "computed mass error=-2.199920000975908E-4" "SPLASH=splash10-004i-0210000390-04bbbf67a34ddf5d821d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1(C=2C=C3C(=CC2OC)N(C)C4C(O)(C(=N)O)C(O)C5(C=CCN6CCC34C65)CC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C1" "computed InChI=InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1" "retention time=5.763033" "isotope=M + 0" "scan number=941" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.751771154543102" "computed normalized entropy=0.6028837063059748" "computed mass accuracy=0.6960342482925543" "computed mass error=-5.250999998906991E-4" "SPLASH=splash10-0udi-0213100900-06bc68c35566727fa343" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C(O)(C(=O)OC)C2N(C3=CC(OC)=C(C=C3C42CCN5CC=CC1(CC)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CN9CC(=CC(C9)C6)CC)C)C" "computed InChI=InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28?,37-,38+,39+,42+,43+,44-,45-/m0/s1" "retention time=4.7638" "isotope=M + 0" "scan number=772" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.455739282368655" "computed normalized entropy=0.7799327842376135" "computed mass accuracy=0.18050778219302854" "computed mass error=-1.4068800010136329E-4" "SPLASH=splash10-00xr-0689757000-cee15fb45f90e821024a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)OC=C" "computed InChI=InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)" "isotope=M + 0" "scan number=162" "retention time=1.33695" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.045173610585983945" "computed normalized entropy=0.04111879236372794" "computed mass accuracy=6.992282591681799" "computed mass error=6.155999999890582E-4" "SPLASH=splash10-000i-9000000000-ebf9952d76636332ddbf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC2=C(N=CC=C2C)N(C=3N=CC=CC13)C4CC4" "computed InChI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)" "isotope=M + 0" "retention time=1.155617" "scan number=119" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7303395941130147" "computed normalized entropy=0.2215945824401296" "computed mass accuracy=2.0105606583781834" "computed mass error=-5.370680000282846E-4" "SPLASH=splash10-014i-0090000000-f97c3e918f61a16087e6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4" "computed InChI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" "isotope=M + 0" "retention time=5.332716" "scan number=961" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.551957824878477" "computed normalized entropy=0.7236803517576392" "computed mass accuracy=1.43805659628833" "computed mass error=-6.228399999486101E-4" "SPLASH=splash10-02ai-0029400000-78ad05628b821f7adb17" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(C=3N=CN=CC3F)C" "computed InChI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" "isotope=M + 0" "retention time=1.02425" "scan number=91" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4073348142100517" "computed normalized entropy=0.5196856445413194" "computed mass accuracy=1.7728921115178982" "computed mass error=-6.207280000012361E-4" "SPLASH=splash10-003r-0390000000-7bce6897fdda3968ce11" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C" "computed InChI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" "isotope=M + 0" "scan number=87" "retention time=0.9938334" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3688101282720804" "computed normalized entropy=0.5054596579173302" "computed mass accuracy=2.054249033168144" "computed mass error=-6.349920000161546E-4" "SPLASH=splash10-0ik9-0961000000-f672260e83f4404d5e19" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CN1C=CC(O)=NC1=O" "computed InChI=InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1" "isotope=M + 0" "scan number=1612" "retention time=8.7217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6171318933003913" "computed normalized entropy=0.5231671572622468" "computed mass accuracy=0.9085383652850628" "computed mass error=-1.8176800000446747E-4" "SPLASH=splash10-0ue9-0900000000-b93bc29d2b0e8030e75e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=CN2CC(O)CN(C)CCO)N(C(=O)N1C)C" "computed InChI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3" "isotope=M + 0" "scan number=991" "retention time=6.013233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9785148913889081" "computed normalized entropy=0.5564897886706667" "computed mass accuracy=2.018643926581285" "computed mass error=-6.301519999851735E-4" "SPLASH=splash10-03di-1639000000-f8bde6d86ed62c2d16bf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=7.3014" "scan number=1327" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5353479867057962" "computed normalized entropy=0.4831094967757989" "computed mass accuracy=0.21082990245724353" "computed mass error=-6.010399999922811E-5" "SPLASH=splash10-0udi-2900000000-a7b070597c7b48bd4aad" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1" "computed InChI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" "isotope=M + 0" "scan number=67" "retention time=1.0449" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.47930561866045" "computed normalized entropy=0.45957212988202845" "computed mass accuracy=0.16003722654729394" "computed mass error=-3.4736000003476875E-5" "SPLASH=splash10-014i-0290000000-f7b92d9084b4ba4b38a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC(C(O)=NC2CN3CCC2CC3)=C(OC)C=C1N" "computed InChI=InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)" "isotope=M + 0" "retention time=4.660634" "scan number=752" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9486442735267375" "computed normalized entropy=0.3282083942784004" "computed mass accuracy=1.227093169881342" "computed mass error=-3.8055999999642154E-4" "SPLASH=splash10-03di-0209000000-33b574c19df95a6958c1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N=C(O)C1=CC=C(C(OC)=C1)CC2=CN(C=3C=CC(N=C(O)OC4CCCC4)=CC32)C)C=5C=CC=CC5C" "computed InChI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)" "isotope=M + 0" "scan number=90" "retention time=1.003217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.549940672886883" "computed normalized entropy=0.7172126691355942" "computed mass accuracy=0.6642926723085317" "computed mass error=-3.8277600003766565E-4" "SPLASH=splash10-0aor-0129100000-6e4fda8efe372a53766a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC=1C=NN2C1N=CC=C2C=3C=CC=C(C3)N(C(=O)C)CC" "computed InChI=InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3" "isotope=M + 0" "scan number=93" "retention time=1.017033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2046108786912098" "computed normalized entropy=0.4251747865081734" "computed mass accuracy=2.4045010324989917" "computed mass error=-7.360999999832529E-4" "SPLASH=splash10-0a4i-0049000000-a5a8352466a98b53dc0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)OC1=CC=C(C=C1OC)C=2N=NC(O)=CC2" "computed InChI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)" "isotope=M + 0" "scan number=124" "retention time=1.190967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7024341025652201" "computed normalized entropy=0.22102649610825342" "computed mass accuracy=1.5780859306097557" "computed mass error=-4.246199999897726E-4" "SPLASH=splash10-014i-0090000000-b66dcb3e55c60dfcf080" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C)CCCC(O)CCCCCC=2C=C(O)C=C(O)C12" "computed InChI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1" "isotope=M + 0" "retention time=1.108" "scan number=109" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.4662694080265455" "computed normalized entropy=0.8053478125829352" "computed mass accuracy=1.546892056706687" "computed mass error=-4.999319999683394E-4" "SPLASH=splash10-0a4i-1954000000-a142a20845dffb9d709a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)N(O)C(C=1SC=2C=CC=CC2C1)C" "computed InChI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)" "isotope=M + 0" "retention time=1.232783" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4090244954890683" "computed normalized entropy=0.15498886321984484" "computed mass accuracy=2.212961896611456" "computed mass error=-5.246239999792124E-4" "SPLASH=splash10-03di-0900000000-525d680949a4bd6dafaf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC(CO1)CC=2C=CC=3NC=C(C3C2)CCN(C)C" "computed InChI=InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1" "isotope=M + 0" "retention time=4.796" "scan number=771" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2640340997932482" "computed normalized entropy=0.4559039318215661" "computed mass accuracy=1.2246647207659933" "computed mass error=-3.529119999825525E-4" "SPLASH=splash10-0a4r-7190000000-aed88e18cc1215147cc0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N(C)C)CC1=C(N=C2C=CC(=CN21)C)C3=CC=C(C=C3)C" "computed InChI=InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3" "isotope=M + 0" "scan number=203" "retention time=1.616" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6948372845505429" "computed normalized entropy=0.3017639985009404" "computed mass accuracy=2.071199133282318" "computed mass error=-6.382920000191916E-4" "SPLASH=splash10-0a4i-0019000000-43ad9ac11717559b8d00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1C(O)=NC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)" "isotope=M + 0" "scan number=266" "retention time=2.01735" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2250281815908832" "computed normalized entropy=0.43238119859941493" "computed mass accuracy=5.088913443685555" "computed mass error=-9.671479999724397E-4" "SPLASH=splash10-0002-0900000000-35577d7c90cdc821f594" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C=CC=2C=CC=CC2C1O" "computed InChI=InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" "retention time=2.269383" "isotope=M + 0" "scan number=206" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8076127838653444" "computed normalized entropy=0.6849463873256864" "computed mass accuracy=6.230977562465081" "computed mass error=-0.0010035600000151135" "SPLASH=splash10-014i-0900000000-d6ec2c9254741f01e5d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1" "isotope=M + 0" "retention time=4.71755" "scan number=472" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2622047580514002" "computed normalized entropy=0.45524413625680227" "computed mass accuracy=1.8073541674882696" "computed mass error=0.0011702020000257107" "SPLASH=splash10-0a4i-3390000000-33dae2f190e9949ee6f9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CC(=O)CCC1" "computed InChI=InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" "isotope=M + 0" "scan number=182" "retention time=1.465233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.745579409601253" "computed normalized entropy=0.41611579143626437" "computed mass accuracy=10.38773819387438" "computed mass error=-0.0011534960000005867" "SPLASH=splash10-03di-3900000000-a27d6cd70fd57bc763af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C" "computed InChI=InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)" "isotope=M + 0" "retention time=1.720717" "scan number=229" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8290686119434545" "computed normalized entropy=0.3061496465634253" "computed mass accuracy=2.9377129097375" "computed mass error=-6.141799999852537E-4" "SPLASH=splash10-0a4i-0390000000-d264878450f208382539" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC#CCO" "computed InChI=InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" "isotope=M + 0" "scan number=238" "retention time=1.6774" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.08283687834957533" "computed normalized entropy=0.11950835359765467" "computed mass accuracy=14.388530498362421" "computed mass error=-0.0012234320000032994" "SPLASH=splash10-000i-9000000000-ee713d1c3410d6000085" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C1CCC(C(=O)O)CC1" "computed InChI=InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)" "scan number=249" "isotope=M + 0" "retention time=1.861033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3134070161012428" "computed normalized entropy=0.4737114471995085" "computed mass accuracy=5.160973522434704" "computed mass error=-8.828640000047017E-4" "SPLASH=splash10-00fr-0900000000-9403eb606e29403a4d06" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(CS)C(O)CS" "computed InChI=InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" "isotope=M + 0" "retention time=1.0129" "scan number=57" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6018071149520479" "computed normalized entropy=0.7290138347596588" "computed mass accuracy=6.833551301782246" "computed mass error=-0.0010455600000227605" "SPLASH=splash10-0ab9-5900000000-ed1aa014197765c56251" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OCC(O)C(O)C1O" "computed InChI=InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2" "isotope=M + 0" "retention time=6.914283" "scan number=1219" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7359068423113533" "computed normalized entropy=0.48073838406372776" "computed mass accuracy=66.22175719896443" "computed mass error=-0.010797483999994029" "SPLASH=splash10-03dr-0900000000-97a3dcd39d77200c23fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=C(O)N1C)N=C(O)N2C" "computed InChI=InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)" "isotope=M + 0" "scan number=677" "retention time=4.219467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8529815955131559" "computed normalized entropy=0.33255299681913775" "computed mass accuracy=3.917506956983316" "computed mass error=-7.64115999970727E-4" "SPLASH=splash10-0002-0900000000-0835a0dd5cd908bf1b89" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=C(N=CN2C)N=C(O)N1C" "computed InChI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)" "isotope=M + 0" "scan number=103" "retention time=1.08385" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2161661046566277" "computed normalized entropy=0.41303831163141297" "computed mass accuracy=3.6273182587541353" "computed mass error=-6.494959999940875E-4" "SPLASH=splash10-004i-0900000000-ee7e0a535fd055c876ba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(N)CC1" "computed InChI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" "isotope=M + 0" "scan number=1408" "retention time=8.004216" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.066053246691384" "computed normalized entropy=0.5126632441084128" "computed mass accuracy=11.020309018543752" "computed mass error=-0.001102463999998804" "SPLASH=splash10-0udi-3900000000-fdb3f671ef20d12cf384" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=2C=CC=CC2C1O" "computed InChI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" "isotope=M + 0" "scan number=156" "retention time=1.372417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7043960966070024" "computed normalized entropy=0.33874291846548854" "computed mass accuracy=4.641358602861697" "computed mass error=-8.681159999923693E-4" "SPLASH=splash10-000f-0900000000-1e376d9b67066adf5747" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=1298" "retention time=7.335866" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2548756087825288" "computed normalized entropy=0.09936867098022259" "computed mass accuracy=0.6141975892472473" "computed mass error=1.72039999995377E-4" "SPLASH=splash10-0002-0900000000-345a78a5dd8cd108dba8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2N=CN(C2NC(=N)N1C)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=513" "retention time=5.671317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4209211194474939" "computed normalized entropy=0.15949676982154037" "computed mass accuracy=1.1569751676593545" "computed mass error=-3.4258000005138456E-4" "SPLASH=splash10-03di-0900000000-58f6ea8ffb1243ee8af0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1" "isotope=M + 0" "retention time=4.949333" "scan number=441" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6140507259362535" "computed normalized entropy=0.5301490657244683" "computed mass accuracy=1.206515075377117" "computed mass error=-3.1016799994176836E-4" "SPLASH=splash10-05fr-0940000000-1cfa2da9eb2bcd617d73" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C" "computed InChI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1" "isotope=M + 0" "retention time=6.416367" "scan number=1074" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9352385364481255" "computed normalized entropy=0.36462261281201536" "computed mass accuracy=2.0805738243238063" "computed mass error=-4.516879999982848E-4" "SPLASH=splash10-014i-0090000000-33b44fe4b8b45d65cc3c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCO" "computed InChI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)" "isotope=M + 0" "retention time=1.301383" "scan number=150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44163249625314827" "computed normalized entropy=0.17772599074932094" "computed mass accuracy=3.57231983826011" "computed mass error=-6.684999999890806E-4" "SPLASH=splash10-000i-0900000000-83ad57378aaf131c0666" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2CC3C4CCC5=CC(O)=CC=C5C4CCC3(C)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1" "isotope=M + 0" "retention time=6.44135" "scan number=1058" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2272809039232877" "computed normalized entropy=0.5959009573848397" "computed mass accuracy=1.3890301771310567" "computed mass error=6.433959999867511E-4" "SPLASH=splash10-03di-8320900000-b6ab43155f948b9ea3e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)CC3" "computed InChI=InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1" "isotope=M + 0" "scan number=592" "retention time=3.447667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8077191494458003" "computed normalized entropy=0.3149064706077389" "computed mass accuracy=2.40018955000636" "computed mass error=-5.642440000031002E-4" "SPLASH=splash10-000i-0390000000-addbec78d6442c75003d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "computed InChI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" "isotope=M + 0" "retention time=8.63" "scan number=1406" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.696408080985122" "computed normalized entropy=0.6428083474914269" "computed mass accuracy=0.8901335087340531" "computed mass error=-2.937979999728668E-4" "SPLASH=splash10-005a-9802000000-deb629ebe93f0ea1280a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "scan number=1042" "retention time=5.952567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8782497526805875" "computed normalized entropy=0.35343370051970174" "computed mass accuracy=1.0168650377120478" "computed mass error=-2.2989600000755672E-4" "SPLASH=splash10-0006-9100000000-1dcd522d979c6a9818f4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O" "computed InChI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" "isotope=M + 0" "scan number=1569" "retention time=9.255667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1262332821723118" "computed normalized entropy=0.38249503220852765" "computed mass accuracy=0.8425859275084765" "computed mass error=2.915819999884661E-4" "SPLASH=splash10-004i-9101000000-88b5051369f8db704f92" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "retention time=4.913317" "scan number=859" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6658674266647486" "computed normalized entropy=0.5389338554230592" "computed mass accuracy=0.9453785091289946" "computed mass error=2.553560000251309E-4" "SPLASH=splash10-00dr-0920000000-60e257bb71e983e2a542" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2OC)C" "computed InChI=InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "retention time=1.7382" "scan number=236" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2195583964848926" "computed normalized entropy=0.4754707506942194" "computed mass accuracy=0.5155708155402373" "computed mass error=1.3976799999682044E-4" "SPLASH=splash10-00di-0290000000-ef11ec8338dad49c5ce7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2OC)C" "computed InChI=InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1" "isotope=M + 0" "scan number=319" "retention time=2.14555" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.113902660914012" "computed normalized entropy=0.4837617790123044" "computed mass accuracy=0.884446637922809" "computed mass error=2.3976799997171838E-4" "SPLASH=splash10-00di-0190000000-8ad9f9e6e9c8a4f848b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(OC)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=2.665233" "scan number=402" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9269354770890127" "computed normalized entropy=0.36138548872028275" "computed mass accuracy=0.6141975890443115" "computed mass error=1.7203999993853358E-4" "SPLASH=splash10-001i-0940000000-e7d9d464965d9da21ee7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=5.019533" "scan number=447" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4568510457368256" "computed normalized entropy=0.48630882625852556" "computed mass accuracy=1.150282552949557" "computed mass error=-2.9458000000204265E-4" "SPLASH=splash10-06di-0970000000-4279da7a46fa39d096de" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=5.726867" "scan number=516" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3384894894669026" "computed normalized entropy=0.4211663996013433" "computed mass accuracy=0.48152667408785094" "computed mass error=-1.4258000004474525E-4" "SPLASH=splash10-0f6t-0890000000-9f6e2baca3cf79732897" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OC" "computed InChI=InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=352" "retention time=4.0664" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0792852721768889" "computed normalized entropy=0.3396057240662675" "computed mass accuracy=1.2222045132690051" "computed mass error=-3.435479999893687E-4" "SPLASH=splash10-001r-0690000000-3d9d7e54f16654b37a95" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2OC" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=174" "retention time=2.27295" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5076709484824198" "computed normalized entropy=0.5877975501140195" "computed mass accuracy=0.8175271523890009" "computed mass error=-2.1016800002371383E-4" "SPLASH=splash10-03k9-0390000000-f4a67c7038115ebf4d22" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)CC2" "computed InChI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m0/s1" "isotope=M + 0" "scan number=208" "retention time=1.640583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0708799149707267" "computed normalized entropy=0.6653751018895392" "computed mass accuracy=2.041312916962096" "computed mass error=-4.308640000090236E-4" "SPLASH=splash10-014i-0920000000-fc6522808a2dda774377" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1O" "computed InChI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "retention time=2.477133" "scan number=387" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8062008673569595" "computed normalized entropy=0.3362118756821744" "computed mass accuracy=6.095162411871292" "computed mass error=-9.326720000046862E-4" "SPLASH=splash10-0pb9-0900000000-532d70496a2c2c9909cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1O" "computed InChI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "scan number=414" "retention time=2.612" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.77421089428377" "computed normalized entropy=0.37231673926180153" "computed mass accuracy=6.095162411871292" "computed mass error=-9.326720000046862E-4" "SPLASH=splash10-0pb9-0900000000-64a74d8d0c707c21138b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(C=2C=CC=CC2)=C1O" "computed InChI=InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" "isotope=M + 0" "scan number=118" "retention time=1.1403" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.11349234703072612" "computed normalized entropy=0.047329984890574175" "computed mass accuracy=3.261425201106639" "computed mass error=-6.035600000018349E-4" "SPLASH=splash10-000i-0900000000-7b419add31169c40fffc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=BrC1=CC=C(O)C(Br)=C1" "computed InChI=InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "isotope=M + 0" "scan number=107" "retention time=1.09935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.81183089018494" "computed normalized entropy=0.3385597775659002" "computed mass accuracy=0.349809146416222" "computed mass error=8.705199999781144E-5" "SPLASH=splash10-002b-7090000000-2794a8a5942dcdda326f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" "isotope=M + 0" "scan number=120" "retention time=1.173917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1478917550757135" "computed normalized entropy=0.589899670153313" "computed mass accuracy=8.159575780040052" "computed mass error=-0.0011180519999811622" "SPLASH=splash10-0a4i-0900000000-d059aafeeeb82923e1b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" "isotope=M + 0" "retention time=9.87805" "scan number=1701" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2000445191719935" "computed normalized entropy=0.7471863179160935" "computed mass accuracy=3.0722707741394197" "computed mass error=-5.809280000050876E-4" "SPLASH=splash10-01rl-0900000000-b6678d61883f8bbb49e4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C(O)=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" "isotope=M + 0" "scan number=178" "retention time=1.48065" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.08667227292049443" "computed normalized entropy=0.037641289863383366" "computed mass accuracy=6.263857525145028" "computed mass error=-0.0010024640000096952" "SPLASH=splash10-03di-0900000000-878cc27460ed54bd85e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" "isotope=M + 0" "scan number=1471" "retention time=8.778633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7356129891671097" "computed normalized entropy=0.8985359921382928" "computed mass accuracy=0.48218004154394384" "computed mass error=1.644760000090173E-4" "SPLASH=splash10-074r-6910000000-c9d12fe67f10b79833f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(OC)C1N" "computed InChI=InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" "retention time=1.279033" "isotope=M + 0" "scan number=142" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.097736682345945" "computed normalized entropy=0.5278997559407994" "computed mass accuracy=4.619976368557353" "computed mass error=-7.671479999942221E-4" "SPLASH=splash10-0a4i-0900000000-51a38d11412941eaa7f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)CCN" "computed InChI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" "isotope=M + 0" "retention time=9.376966" "scan number=1539" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.075022909405075" "computed normalized entropy=0.489264010831504" "computed mass accuracy=9.706400076662911" "computed mass error=-0.0012037459999874045" "SPLASH=splash10-00b9-9600000000-1d7a0fdd8a569e3be588" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=CC1N" "computed InChI=InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" "retention time=1.257967" "scan number=141" "isotope=M + 6" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7156947974984965" "computed normalized entropy=0.2880167742154644" "computed mass accuracy=10.068490361342768" "computed mass error=-0.0010878439999970624" "SPLASH=splash10-0a4i-0900000000-8d79f5d561ffc68fffaf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(NC2CCCC2)C=3N=CN(C3N1)C4OC(CO)C(O)C4O" "computed InChI=InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1" "isotope=M + 0" "scan number=183" "retention time=1.475733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4586984232301397" "computed normalized entropy=0.5527346476564795" "computed mass accuracy=1.1023797875216035" "computed mass error=-4.058000000100037E-4" "SPLASH=splash10-014i-0269000000-1378bbf91cc17a3a96ee" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=2.692133" "scan number=440" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.440312126996068" "computed normalized entropy=0.5083669854999417" "computed mass accuracy=0.685031809796645" "computed mass error=-2.055440000390263E-4" "SPLASH=splash10-0uyi-0915000000-c11dc2ae0cd00b3a31f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)CC1O" "computed InChI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "scan number=1564" "retention time=9.178833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.801108391713154" "computed normalized entropy=0.649612536207016" "computed mass accuracy=0.7828200563020058" "computed mass error=2.3958199994922325E-4" "SPLASH=splash10-004j-9402000000-227f987bba1aac0316ac" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CCC(O)C(O)CO" "computed InChI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" "isotope=M + 0" "retention time=3.73585" "scan number=620" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2202476697402935" "computed normalized entropy=0.5553586475988026" "computed mass accuracy=8.514124442571497" "computed mass error=-0.0011328000000219163" "SPLASH=splash10-001i-2900000000-a4168faa9587dc6ef158" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2" "computed InChI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "retention time=3.050067" "scan number=496" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5749693449148954" "computed normalized entropy=0.5815879425993887" "computed mass accuracy=1.0811077429345957" "computed mass error=-2.4548399997570414E-4" "SPLASH=splash10-001i-4910000000-e625b4adbbd7692ef374" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1OC=CC1" "computed InChI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)" "retention time=2.8202" "isotope=M + 0" "scan number=457" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.22644915677728067" "computed normalized entropy=0.16334853774803512" "computed mass accuracy=9.62084612138093" "computed mass error=-0.0010679879999884179" "SPLASH=splash10-014i-9000000000-b31148b21f22929c310b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C(C)C" "computed InChI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)" "isotope=M + 0" "retention time=1.671983" "scan number=223" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7052694684434229" "computed normalized entropy=0.33916292153790717" "computed mass accuracy=9.552636120167453" "computed mass error=-0.001118179999991753" "SPLASH=splash10-0a4i-9100000000-fb15787a6338278055d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CC(C)C" "computed InChI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)" "isotope=M + 0" "retention time=1.82355" "scan number=243" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9880280609274095" "computed normalized entropy=0.47514106125303746" "computed mass accuracy=8.91311678789625" "computed mass error=-0.001168244000012919" "SPLASH=splash10-000i-9400000000-2380454c4205314aeab3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=1C=CC=CC1O" "computed InChI=InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" "isotope=M + 0" "scan number=125" "retention time=1.172083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3425197606600862" "computed normalized entropy=0.1335386056117182" "computed mass accuracy=9.117132838190305" "computed mass error=-0.0011034319999936315" "SPLASH=splash10-00di-0900000000-4ade61c0a12864e4f241" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC=1C=CC=CC1O" "computed InChI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+" "isotope=M + 0" "scan number=180" "retention time=1.478383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.22758080345070053" "computed normalized entropy=0.09883708712574776" "computed mass accuracy=5.937937586724222" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-014i-0900000000-952d25426cc559fbe0da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)(C)C" "computed InChI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)" "isotope=M + 0" "retention time=2.5182" "scan number=383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5803622029791544" "computed normalized entropy=0.7192538347150153" "computed mass accuracy=12.307169726272406" "computed mass error=-0.001268115999991437" "SPLASH=splash10-0zfr-6900000000-daf78dfd8cc8a598820c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=CN=C1O" "computed InChI=InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=1273" "retention time=7.28085" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3782171525853709" "computed normalized entropy=0.18188400347135303" "computed mass accuracy=7.7309869828674564" "computed mass error=-0.0010670199999935903" "SPLASH=splash10-0006-9000000000-3a259e3eaa2f32965e31" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=CC1O" "computed InChI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "scan number=178" "retention time=1.4504" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.15413237540482955" "computed normalized entropy=0.07920837222605404" "computed mass accuracy=6.409704506950114" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-0a4i-0900000000-09fdb4bec4a408ca510a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C2C=CC=CC2=CC1" "computed InChI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)" "isotope=M + 0" "retention time=1.128767" "scan number=68" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.26984852588290764" "computed normalized entropy=0.10859503551408249" "computed mass accuracy=7.552143644676733" "computed mass error=-0.0010878440000112732" "SPLASH=splash10-0006-0900000000-ae0ec6b040b769e8b7dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1" "isotope=M + 0" "scan number=1473" "retention time=8.54545" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2061057216278934" "computed normalized entropy=0.6941687710136616" "computed mass accuracy=2.9873369983403153" "computed mass error=-5.766600000072231E-4" "SPLASH=splash10-00di-9300000000-2fa8cd836b32846fe983" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C)C=C1OC" "computed InChI=InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" "scan number=1802" "isotope=M + 0" "retention time=8.7297" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2717393914922583" "computed normalized entropy=0.5787935400913989" "computed mass accuracy=20.101728253107492" "computed mass error=0.002996439999975564" "SPLASH=splash10-0a4i-0900000000-e29a16991257c2226a6d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(C(=O)O)C" "computed InChI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=346" "retention time=2.303" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9659738600890102" "computed normalized entropy=0.709075184616937" "computed mass accuracy=7.809747706968424" "computed mass error=-0.0011328000000219163" "SPLASH=splash10-0gc0-4900000000-8fed70452d0ce683d2e6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC(=NC32)C)N)C(O)C1O" "computed InChI=InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "retention time=2.676333" "scan number=401" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9761205696035556" "computed normalized entropy=0.35206107626919" "computed mass accuracy=0.6141975890443115" "computed mass error=1.7203999993853358E-4" "SPLASH=splash10-001i-0940000000-81d9d89b1ea632cdccd6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CC" "computed InChI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "retention time=5.31475" "scan number=833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6281125952630043" "computed normalized entropy=0.35055631408696536" "computed mass accuracy=10.512512149100946" "computed mass error=-0.0013671479999857183" "SPLASH=splash10-00di-9000000000-6fe14a8cabb7f637cd10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(S)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "scan number=938" "retention time=5.31615" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4496300467429828" "computed normalized entropy=0.5492984295852037" "computed mass accuracy=0.003472122499465365" "computed mass error=-8.959999604485347E-7" "SPLASH=splash10-0ab9-5090000000-3b167ce520315dff567b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C1N=C(O)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "scan number=387" "retention time=2.478883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6822883553755532" "computed normalized entropy=0.5365305242245635" "computed mass accuracy=0.3224064282128281" "computed mass error=8.351599996103687E-5" "SPLASH=splash10-0aor-9260000000-70fe57a993d23b6f445f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1" "computed InChI=InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1" "scan number=1251" "isotope=M + 0" "retention time=7.346033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4994660740084849" "computed normalized entropy=0.5681824555994349" "computed mass accuracy=0.8680835734747899" "computed mass error=2.7088599995295226E-4" "SPLASH=splash10-01q9-2905000000-8433f159ab32a313e696" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C=CC(=N)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "retention time=5.09985" "scan number=452" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1082130914057293" "computed normalized entropy=0.3911505971587505" "computed mass accuracy=0.7598000264244872" "computed mass error=-1.945800000271447E-4" "SPLASH=splash10-014i-0290000000-64e41434ecaf70db14c5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(OC)C3O" "computed InChI=InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=5.808667" "scan number=521" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9579951354721864" "computed normalized entropy=0.3995150023187607" "computed mass accuracy=0.8192508065280685" "computed mass error=-2.4257999996279977E-4" "SPLASH=splash10-0udj-0940000000-7085c9b3027184ce3fe4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"InChI=InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7?,8?,11-/m1/s1" "computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(OC)C3O" "isotope=M + 0" "retention time=4.284117" "scan number=372" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8567292550444465" "computed normalized entropy=0.2859832511094407" "computed mass accuracy=0.8664447438430593" "computed mass error=-2.4354799995762733E-4" "SPLASH=splash10-0019-0970000000-5d742dac06eacc8efc65" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(OC)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-17-8-5(4-13)18-9(7(8)15)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=187" "retention time=2.4069" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2750213818705785" "computed normalized entropy=0.7067751307131368" "computed mass accuracy=1.206515075377117" "computed mass error=-3.1016799994176836E-4" "SPLASH=splash10-0h90-1690000000-0236ba8aef862b9e78b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" "retention time=2.221867" "isotope=M + 0" "scan number=307" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5940748797931885" "computed normalized entropy=0.27037512957069165" "computed mass accuracy=8.05572674091918" "computed mass error=-0.0012326720000146452" "SPLASH=splash10-0a4i-0900000000-83383ef2818a8399a62e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)" "isotope=M + 0" "retention time=7.599" "scan number=1340" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9610177882846975" "computed normalized entropy=0.38674200834332617" "computed mass accuracy=3.2637178855292213" "computed mass error=-5.973559999858935E-4" "SPLASH=splash10-000i-0900000000-8276c5350fdd6e262e00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" "isotope=M + 0" "scan number=343" "retention time=2.289767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.31855835464087895" "computed normalized entropy=0.11243712207878058" "computed mass accuracy=4.686082251534195" "computed mass error=-7.82736000019213E-4" "SPLASH=splash10-00di-0900000000-7f389d3915924f2dfa7d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)" "isotope=M + 0" "retention time=8.27245" "scan number=1395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.330304666809541" "computed normalized entropy=0.723949848828032" "computed mass accuracy=4.242726869878204" "computed mass error=-8.318320000171298E-4" "SPLASH=splash10-002s-0900000000-87ec64a31f9e22af70d7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)C(O)CO" "computed InChI=InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2" "isotope=M + 0" "scan number=381" "retention time=2.458583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0863136544903866" "computed normalized entropy=0.3568092128441301" "computed mass accuracy=4.334814750015455" "computed mass error=-7.328000000086377E-4" "SPLASH=splash10-0uk9-0900000000-d0f8509e2074e121d5a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC=1C=C(O)C=C(O)C1" "computed InChI=InChI=1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)" "retention time=8.177533" "isotope=M + 0" "scan number=1330" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8299995353313407" "computed normalized entropy=0.8328686808837357" "computed mass accuracy=5.392999199506172" "computed mass error=-9.817679999741813E-4" "SPLASH=splash10-000i-6900000000-04eb0d77ee92024de0fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CN1N=CC=C1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" "isotope=M + 0" "retention time=7.58795" "scan number=1368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.38088011060865606" "computed normalized entropy=0.18316461558278266" "computed mass accuracy=5.196162049763281" "computed mass error=-8.005280000134007E-4" "SPLASH=splash10-014i-9000000000-7f793c5641c3cffec15d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)" "isotope=M + 0" "retention time=1.43095" "scan number=186" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0977041771032243" "computed normalized entropy=0.4417486577199489" "computed mass accuracy=4.957017331698689" "computed mass error=-8.18179999981794E-4" "SPLASH=splash10-00xr-0900000000-a497596d8f52de0683fd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(=C1)CO" "computed InChI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" "isotope=M + 0" "scan number=343" "retention time=2.289767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4528243657195776" "computed normalized entropy=0.5505088310951476" "computed mass accuracy=9.374662722282977" "computed mass error=-0.0011534960000005867" "SPLASH=splash10-00di-2900000000-25631a2d28edf409707f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "retention time=7.467167" "scan number=1288" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4076726272692663" "computed normalized entropy=0.5664891384911227" "computed mass accuracy=3.983052871108004" "computed mass error=-7.172119999836468E-4" "SPLASH=splash10-014i-1900000000-b1f241678067709d77a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(N)=C1" "computed InChI=InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)" "isotope=M + 0" "scan number=1441" "retention time=8.093333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1254526208771094" "computed normalized entropy=0.6981234871326621" "computed mass accuracy=2.6463601552751053" "computed mass error=-5.162440000106017E-4" "SPLASH=splash10-00dj-3900000000-62cd26d0ca9d5eb1fdcd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1" "computed InChI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" "isotope=M + 0" "scan number=1237" "retention time=7.175034" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.987110484038549" "computed normalized entropy=0.5963350922702126" "computed mass accuracy=2.0785208609745798" "computed mass error=-4.448600000159786E-4" "SPLASH=splash10-03dj-1930000000-89a85cb9810a2af27de6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)CC2O" "computed InChI=InChI=1S/C9H12N2O5/c12-4-5-3-6(13)8(16-5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1" "isotope=M + 0" "retention time=2.975133" "scan number=461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5403228702754583" "computed normalized entropy=0.5836640428345746" "computed mass accuracy=1.52150686792455" "computed mass error=-3.454839999790238E-4" "SPLASH=splash10-001i-2910000000-423422f39dc5501e9cf9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCNC(=N)N" "computed InChI=InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" "isotope=M + 0" "scan number=1258" "retention time=7.6688" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0119832821539485" "computed normalized entropy=0.48666108754201276" "computed mass accuracy=9.999377214839951" "computed mass error=-0.0013005280000015773" "SPLASH=splash10-000i-9000000000-366cabcbfaa152edcaa2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C)CC(=O)O" "computed InChI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=1151" "retention time=6.72295" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.592672267388731" "computed normalized entropy=0.6641959244241992" "computed mass accuracy=5.882966581857429" "computed mass error=-9.474199999885968E-4" "SPLASH=splash10-0a4j-9300000000-81d93e39d1f1d18b51a2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=C(O)C1N" "computed InChI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "scan number=174" "retention time=1.455533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7094625034941315" "computed normalized entropy=0.34117934516255083" "computed mass accuracy=6.68983249163521" "computed mass error=-0.001017083999983015" "SPLASH=splash10-0a4i-0900000000-9a18a879045628652571" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C(N)C(=O)O" "computed InChI=InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)" "isotope=M + 0" "retention time=10.63252" "scan number=1866" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4758698769444443" "computed normalized entropy=0.6409621435642034" "computed mass accuracy=6.393035733424671" "computed mass error=-9.463240000116002E-4" "SPLASH=splash10-0079-9200000000-f2d5ebe650274665b8cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" "isotope=M + 0" "scan number=122" "retention time=1.1746" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.40510065325543715" "computed normalized entropy=0.1579370961368043" "computed mass accuracy=9.943393404657845" "computed mass error=-0.0012034319999969512" "SPLASH=splash10-00di-0900000000-9e5500cd3dc1f4ae212a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)C" "computed InChI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)" "retention time=1.9257" "isotope=M + 0" "scan number=263" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4095824374303945" "computed normalized entropy=0.6778658640683359" "computed mass accuracy=12.307169726272406" "computed mass error=-0.001268115999991437" "SPLASH=splash10-0pb9-9800000000-1b4d7d54e7e7f5bf2f83" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(=O)O" "computed InChI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=1364" "retention time=7.7298" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1257214893473608" "computed normalized entropy=0.5123379289303766" "computed mass accuracy=6.783401086447441" "computed mass error=-9.973559999991721E-4" "SPLASH=splash10-03dr-9000000000-8473981aa46760164a47" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=C(O)C1N" "computed InChI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)" "isotope=M + 0" "scan number=1199" "retention time=7.34615" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0977318105083693" "computed normalized entropy=0.7257653984397011" "computed mass accuracy=2.3797887587470377" "computed mass error=-5.308640000123432E-4" "SPLASH=splash10-03di-0910000000-6e8be271ade94a8b42f0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "scan number=114" "retention time=1.131917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3016147470374761" "computed normalized entropy=0.4420586591357918" "computed mass accuracy=6.409704506950114" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-0udr-0900000000-38533a3939ccf1113812" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC=1C=CC=C(O)C1" "computed InChI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)" "isotope=M + 0" "retention time=7.43845" "scan number=1219" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.789122104266115" "computed normalized entropy=0.5491310903121921" "computed mass accuracy=5.649118987869019" "computed mass error=-0.0010172120000220275" "SPLASH=splash10-03yi-1900000000-0da6ca7e9d3697e05b5d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCO" "computed InChI=InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)" "isotope=M + 0" "scan number=363" "retention time=2.394283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5425025280127473" "computed normalized entropy=0.33707577274122436" "computed mass accuracy=13.68241087699029" "computed mass error=-0.0012180519999844819" "SPLASH=splash10-0a4i-9000000000-95f66e07a01baa50a85c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC" "computed InChI=InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)" "isotope=M + 0" "scan number=302" "retention time=2.061633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7522356506586321" "computed normalized entropy=0.4673902887753882" "computed mass accuracy=10.406947191102109" "computed mass error=-0.0012181799999808618" "SPLASH=splash10-00xr-9400000000-b2203ea1893b6b45b92d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" "isotope=M + 0" "retention time=1.2991" "scan number=164" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9540101736563333" "computed normalized entropy=0.32400405659838466" "computed mass accuracy=4.323499485628432" "computed mass error=-7.525280000209023E-4" "SPLASH=splash10-001i-0900000000-f76c8a0a4553f63bb6c3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" "isotope=M + 0" "scan number=101" "retention time=1.067967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3945818516856567" "computed normalized entropy=0.7783309510212805" "computed mass accuracy=5.625258769849109" "computed mass error=-8.722560000080648E-4" "SPLASH=splash10-0gb9-7900000000-072fcde7f32023ba8f74" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)" "isotope=M + 0" "scan number=156" "retention time=1.269233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3526651543458437" "computed normalized entropy=0.49949781351737577" "computed mass accuracy=3.204064845725937" "computed mass error=-6.025920000070073E-4" "SPLASH=splash10-0a4i-9800000000-5ea72845cc1eedf24b93" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC=2C=CC=CC2C1" "computed InChI=InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2" "isotope=M + 0" "retention time=2.046417" "scan number=311" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5118840947726775" "computed normalized entropy=0.6566029196370667" "computed mass accuracy=5.804346037344184" "computed mass error=-8.534960000190495E-4" "SPLASH=splash10-00kb-0900000000-8618070e21f176c4855c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)C(C)CC" "computed InChI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" "isotope=M + 0" "retention time=2.6269" "scan number=402" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3357451472450588" "computed normalized entropy=0.9635364499109723" "computed mass accuracy=8.664394759983395" "computed mass error=-0.001118179999991753" "SPLASH=splash10-01tc-6900000000-b686c49400ba0282cba6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(C)CC(=O)O" "computed InChI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=261" "retention time=1.9166" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2257852349820997" "computed normalized entropy=0.49329226717095287" "computed mass accuracy=6.1789969277273" "computed mass error=-9.828640000080213E-4" "SPLASH=splash10-014j-6900000000-23252c69db3f3e6b9f5d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=CC(=C1O)C" "computed InChI=InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" "isotope=M + 0" "scan number=119" "retention time=1.1716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6849814517775454" "computed normalized entropy=0.3294064478601292" "computed mass accuracy=9.374662722282977" "computed mass error=-0.0011534960000005867" "SPLASH=splash10-00di-0900000000-c946b435d912a26a641e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C=C(C)C" "computed InChI=InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "retention time=2.98865" "scan number=464" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4162445843933904" "computed normalized entropy=0.16228179444655266" "computed mass accuracy=6.517848904522238" "computed mass error=-0.0010172119999936058" "SPLASH=splash10-00di-9000000000-797d6b5543aa6c2db3c2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(C)CC(=O)O" "computed InChI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "retention time=2.364233" "isotope=M + 0" "scan number=351" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.149602134659474" "computed normalized entropy=0.49926586346680857" "computed mass accuracy=7.809747706968424" "computed mass error=-0.0011328000000219163" "SPLASH=splash10-0udi-0900000000-b3aa0304b708bf18f537" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "computed InChI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1" "isotope=M + 0" "scan number=1620" "retention time=9.414433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1710478811586125" "computed normalized entropy=0.532966858844406" "computed mass accuracy=4.465760058942149" "computed mass error=-7.505920000028254E-4" "SPLASH=splash10-0gb9-1900000000-babff2b24954911da89f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CN(C(=O)N1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" "isotope=M + 0" "scan number=264" "retention time=1.95605" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.06589364720037308" "computed normalized entropy=0.025690038288157975" "computed mass accuracy=0.738421514887531" "computed mass error=1.898320000464082E-4" "SPLASH=splash10-004i-0900000000-3acbcb450c433b7e4513" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O" "computed InChI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" "isotope=M + 0" "retention time=6.914283" "scan number=1219" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3358498840632778" "computed normalized entropy=0.6375898946673864" "computed mass accuracy=1.7570216212463516" "computed mass error=-3.954199999895991E-4" "SPLASH=splash10-03di-0910000000-4017d0688ce08d075c82" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)" "isotope=M + 0" "retention time=2.0448" "scan number=287" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.298689604239518" "computed normalized entropy=0.5063217331997529" "computed mass accuracy=6.168742846998198" "computed mass error=-0.0010181799999884333" "SPLASH=splash10-00kb-1900000000-6921cdd6909a87cb1238" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCP(=O)(O)O" "computed InChI=InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)" "isotope=M + 0" "retention time=8.59005" "scan number=1382" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.795567660702241" "computed normalized entropy=0.33177748408244895" "computed mass accuracy=8.065343482803558" "computed mass error=-0.001233954000014137" "SPLASH=splash10-001i-0900000000-7c913c650f997e9a3279" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC[Si](C)(C)C" "computed InChI=InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)" "scan number=546" "isotope=M + 2" "retention time=3.602933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2892768350964885" "computed normalized entropy=0.6625572284118039" "computed mass accuracy=2.965617645855286" "computed mass error=-4.3021800001952215E-4" "SPLASH=splash10-00dj-9400000000-fee5d1e6d4681c10479b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" "isotope=M + 0" "retention time=1.2723" "scan number=150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.35515894126041087" "computed normalized entropy=0.1132704820363273" "computed mass accuracy=0.9387992676131559" "computed mass error=2.525799999943956E-4" "SPLASH=splash10-014i-0090000000-b048a814d70ea4df9c85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCN=C(O)C" "computed InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=356" "retention time=2.325483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5471505187159538" "computed normalized entropy=0.7440221269534314" "computed mass accuracy=7.0607556559097215" "computed mass error=-0.0010172120000220275" "SPLASH=splash10-0udi-2900000000-57097195076bcb9bbaaf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCC(=O)C" "computed InChI=InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)" "isotope=M + 0" "scan number=159" "retention time=1.3477" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2437139740025618" "computed normalized entropy=0.5660386229205412" "computed mass accuracy=8.664394759983395" "computed mass error=-0.001118179999991753" "SPLASH=splash10-0a4i-9100000000-6b734399be07cc35990c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(N)C=C1" "computed InChI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" "isotope=M + 0" "retention time=3.4199" "scan number=544" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1843025499649493" "computed normalized entropy=0.7358485473812533" "computed mass accuracy=10.994045960649206" "computed mass error=-0.0011878439999861712" "SPLASH=splash10-0a4i-1900000000-b8cb7323c787573268a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCNC(=N)N" "computed InChI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" "isotope=M + 0" "retention time=7.66165" "scan number=1322" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.723034506155881" "computed normalized entropy=0.3290671848539232" "computed mass accuracy=6.597809919629481" "computed mass error=-9.505920000094648E-4" "SPLASH=splash10-0udi-1900000000-0e929796cdc0ae0ae4a1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)" "isotope=M + 0" "retention time=4.62795" "scan number=797" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0990680072672996" "computed normalized entropy=0.38025143453079063" "computed mass accuracy=2.7781471237724373" "computed mass error=-5.474200000037399E-4" "SPLASH=splash10-000i-0900000000-e3280871cfb00c6cc95d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C)CC(O)(C)C" "computed InChI=InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" "isotope=M + 0" "scan number=811" "retention time=4.95335" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1884136351910537" "computed normalized entropy=0.4782528290519256" "computed mass accuracy=61.29886833505583" "computed mass error=-0.007053623999993874" "SPLASH=splash10-014i-1900000000-d8939714f9c2585db045" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(=CC(O)=C1)C" "computed InChI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" "isotope=M + 0" "retention time=1.455667" "scan number=180" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5041298395985434" "computed normalized entropy=0.25907148890881976" "computed mass accuracy=9.742607771873395" "computed mass error=-0.0012180519999844819" "SPLASH=splash10-001i-9000000000-b2e93d203fc1f315921b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" "isotope=M + 0" "scan number=123" "retention time=1.174517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.38805943183793273" "computed normalized entropy=0.16183335287410738" "computed mass accuracy=9.943393404657845" "computed mass error=-0.0012034319999969512" "SPLASH=splash10-00di-0900000000-43b9101efb160754d23e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" "isotope=M + 0" "scan number=188" "retention time=1.508283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.33855861556992517" "computed normalized entropy=0.21035829524973224" "computed mass accuracy=7.429767470211968" "computed mass error=-0.0010180519999778426" "SPLASH=splash10-0006-9000000000-3a7cb3828854f9c40fbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CCC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" "isotope=M + 0" "scan number=111" "retention time=1.11935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6085640957317717" "computed normalized entropy=0.9994570671564416" "computed mass accuracy=7.481144614186532" "computed mass error=-9.878440000079536E-4" "SPLASH=splash10-059j-9200000000-623e24e364154f4f3206" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" "isotope=M + 0" "retention time=5.9365" "scan number=1005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3904344689995254" "computed normalized entropy=0.5420904178691474" "computed mass accuracy=3.513449443699942" "computed mass error=-6.81767999992644E-4" "SPLASH=splash10-0udl-6900000000-426436d78d631522684a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)" "isotope=M + 0" "scan number=936" "retention time=5.36875" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8039509078175183" "computed normalized entropy=0.49952278469793826" "computed mass accuracy=4.686082251534195" "computed mass error=-7.82736000019213E-4" "SPLASH=splash10-014i-0900000000-b0c5dec6e73e2911931f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC(O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" "isotope=M + 0" "retention time=1.2306" "scan number=133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.40301705249387254" "computed normalized entropy=0.25040857393768795" "computed mass accuracy=6.096102729382195" "computed mass error=-9.024640000063755E-4" "SPLASH=splash10-00di-0900000000-b1582bcb77faad613072" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" "isotope=M + 0" "scan number=173" "retention time=1.448967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5596570274853438" "computed normalized entropy=0.5504904989796622" "computed mass accuracy=5.747620485227473" "computed mass error=-8.681159999923693E-4" "SPLASH=splash10-0a4i-3900000000-89331ffd88596519885a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1" "isotope=M + 0" "scan number=1273" "retention time=7.753633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1039896263917053" "computed normalized entropy=0.5024473318654185" "computed mass accuracy=6.426670536843198" "computed mass error=-0.0010671479999757594" "SPLASH=splash10-014i-1900000000-ff1b948cd6e9bb2c8322" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" "isotope=M + 0" "scan number=648" "retention time=3.976467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5923137016702928" "computed normalized entropy=0.6407941730149666" "computed mass accuracy=4.599839381274972" "computed mass error=-8.328000000119573E-4" "SPLASH=splash10-03ei-0900000000-3fe340a43c820663368f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" "isotope=M + 0" "retention time=1.123533" "scan number=110" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5989731655777755" "computed normalized entropy=0.4798544509183511" "computed mass accuracy=3.8134368666556817" "computed mass error=-6.827360000158933E-4" "SPLASH=splash10-004i-0900000000-7874ddd28d713572471d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC=C(C=C1)C(C)C" "computed InChI=InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)" "isotope=M + 0" "retention time=1.216783" "scan number=130" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9894398618239113" "computed normalized entropy=0.41262847174690154" "computed mass accuracy=5.234529261282611" "computed mass error=-8.536240000012185E-4" "SPLASH=splash10-03di-0900000000-25981d8b214ef0acefbc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CC(C)C" "computed InChI=InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" "isotope=M + 0" "scan number=377" "retention time=2.545883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.439715776309865" "computed normalized entropy=0.8035206739720141" "computed mass accuracy=8.664394759983395" "computed mass error=-0.001118179999991753" "SPLASH=splash10-004i-5900000000-08e6c66267b2f5bc6a07" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)C" "computed InChI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" "isotope=M + 0" "retention time=1.211633" "scan number=119" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.780210148534388" "computed normalized entropy=0.313979661409394" "computed mass accuracy=11.812843729474444" "computed mass error=-0.0014534959999963348" "SPLASH=splash10-00di-0900000000-101516b8726e3f12496c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C" "computed InChI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" "isotope=M + 0" "retention time=1.208733" "scan number=125" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.20081823030737053" "computed normalized entropy=0.0808152009752573" "computed mass accuracy=5.530855677364023" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-004i-0900000000-2b222fed785576c3a5ca" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" "isotope=M + 0" "scan number=151" "retention time=1.311283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6466276657548347" "computed normalized entropy=0.2521015332617659" "computed mass accuracy=7.023020709193233" "computed mass error=-0.0010816399999953319" "SPLASH=splash10-0udi-0900000000-a3a576409d21e13e60b6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=N(=O)C1=CC=C(O)C=C1" "computed InChI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" "isotope=M + 0" "retention time=1.135983" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6553560395500979" "computed normalized entropy=0.47273945413777885" "computed mass accuracy=7.730986983073383" "computed mass error=-0.001067020000022012" "SPLASH=splash10-052r-0900000000-71ac885ab599f570bef3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "computed InChI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)" "scan number=422" "isotope=M + 0" "retention time=2.650717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.016769215004976" "computed normalized entropy=0.40917803294209126" "computed mass accuracy=4.29436441862146" "computed mass error=-7.817680000243854E-4" "SPLASH=splash10-000i-0900000000-faa221f92626d07fb176" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "computed InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "isotope=M + 0" "scan number=801" "retention time=4.64745" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44197971970261984" "computed normalized entropy=0.2011536391234295" "computed mass accuracy=4.66441447203467" "computed mass error=-8.024640000030558E-4" "SPLASH=splash10-004i-0900000000-5c678c3fa80829788fd2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(S)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "scan number=340" "retention time=2.249283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5762607443675067" "computed normalized entropy=0.5177366160408967" "computed mass accuracy=0.3224064282128281" "computed mass error=8.351599996103687E-5" "SPLASH=splash10-014i-2390000000-66e5672ea7913bc470cd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C)C=C1" "computed InChI=InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" "isotope=M + 0" "retention time=7.467167" "scan number=1288" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2965297009448613" "computed normalized entropy=0.14260064300981293" "computed mass accuracy=9.566439393484245" "computed mass error=-0.0011388759999988451" "SPLASH=splash10-014i-0900000000-4110e7b66ef40e7aced5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC" "computed InChI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1" "isotope=M + 0" "scan number=403" "retention time=2.59075" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3128884102885542" "computed normalized entropy=0.1358857100397997" "computed mass accuracy=0.728378070236316" "computed mass error=2.1565999998074403E-4" "SPLASH=splash10-001i-0900000000-0e544f437b63d1ee4052" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(COC)C(O)C2)C" "computed InChI=InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1" "isotope=M + 0" "retention time=1.46425" "scan number=184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.837004735471922" "computed normalized entropy=0.6132072454166904" "computed mass accuracy=0.21320375220910207" "computed mass error=5.438800002366406E-5" "SPLASH=splash10-0a4i-0290000000-b54ffcb16294eeb49a67" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC=2C=C(C(=CC12)C)C" "computed InChI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" "isotope=M + 0" "retention time=1.796333" "scan number=241" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.555830726820027" "computed normalized entropy=0.19618385886332967" "computed mass accuracy=6.357486617383204" "computed mass error=-9.223200000008092E-4" "SPLASH=splash10-0002-0900000000-ee15c67f91de203e6229" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)C=1N=CNC1N" "computed InChI=InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)" "isotope=M + 0" "retention time=4.288717" "scan number=707" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.165860799270864" "computed normalized entropy=0.6506793011525999" "computed mass accuracy=9.475031928255811" "computed mass error=-0.0011848119999910978" "SPLASH=splash10-004i-1900000000-419b40f7b40ae6e2fb4f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(N)=CC=C1O" "computed InChI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" "isotope=M + 0" "scan number=665" "retention time=3.890517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.748431618234179" "computed normalized entropy=0.3599195280236507" "computed mass accuracy=8.005335645214306" "computed mass error=-0.001217084000018076" "SPLASH=splash10-0pb9-0900000000-430cd58ae1f154919bc5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC1=CN=C(O)NC1=N" "computed InChI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" "isotope=M + 0" "scan number=829" "retention time=4.615334" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4505187590145805" "computed normalized entropy=0.6975520734489162" "computed mass accuracy=9.872798579794091" "computed mass error=-0.0012639680000177123" "SPLASH=splash10-000i-9400000000-190adf1997813056ff9b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" "isotope=M + 0" "scan number=223" "retention time=1.773883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7492290905832293" "computed normalized entropy=0.5368868203167084" "computed mass accuracy=5.088913443685555" "computed mass error=-9.671479999724397E-4" "SPLASH=splash10-0005-0900000000-fc90b3f5b65493f53bf4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1CO)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=7.573483" "scan number=1293" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9863708253952577" "computed normalized entropy=0.6524408560051833" "computed mass accuracy=0.7012411381615419" "computed mass error=1.9080000004123576E-4" "SPLASH=splash10-00dl-0910000000-51d9cfd03501072b8f6f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC(O)=NC=C1CO" "computed InChI=InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)" "isotope=M + 0" "scan number=1098" "retention time=6.79855" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0960049240724303" "computed normalized entropy=0.9976266744668946" "computed mass accuracy=8.92899654618065" "computed mass error=-0.001250464000008833" "SPLASH=splash10-0fki-9300000000-62c54da98926a6de9793" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)CO" "computed InChI=InChI=1S/C10H14N2O7/c13-2-4-1-12(10(18)11-8(4)17)9-7(16)6(15)5(3-14)19-9/h1,5-7,9,13-16H,2-3H2,(H,11,17,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=6.35405" "scan number=1027" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7504281445944474" "computed normalized entropy=0.4963837736883068" "computed mass accuracy=0.823180355585335" "computed mass error=-2.2478799996861198E-4" "SPLASH=splash10-0002-9310000000-535477613133e1ca1a15" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "computed InChI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" "isotope=M + 0" "scan number=1193" "retention time=7.4705" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8893710429749295" "computed normalized entropy=0.7159264869969219" "computed mass accuracy=2.8129118130916573" "computed mass error=-6.162439999854996E-4" "SPLASH=splash10-00rx-2930000000-1f1bb715427f811fd843" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CNC=2C=CC(OC)=CC21" "computed InChI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)" "isotope=M + 0" "retention time=1.329233" "scan number=155" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.556472524509667" "computed normalized entropy=0.5112370023042226" "computed mass accuracy=2.0444934044623158" "computed mass error=-4.1721199997368785E-4" "SPLASH=splash10-0002-0900000000-e278729d5e4688145ef9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(OC)=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "scan number=814" "retention time=4.695633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3812332610271305" "computed normalized entropy=0.6810319209000683" "computed mass accuracy=0.6416306261982079" "computed mass error=1.7521199998782322E-4" "SPLASH=splash10-007o-1910000000-46f26b00e89ddf301877" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "retention time=1.962317" "scan number=281" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.26590942522736616" "computed normalized entropy=0.11089284350481532" "computed mass accuracy=0.8549623463632892" "computed mass error=2.3345199997493182E-4" "SPLASH=splash10-0a4i-9000000000-74f99d9a0796e36c7c6b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "scan number=577" "retention time=6.39385" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.275408185110021" "computed normalized entropy=0.7256936318205719" "computed mass accuracy=1.1502825531715206" "computed mass error=-2.9458000005888607E-4" "SPLASH=splash10-00xr-1980000000-e3b35a260a2c4a4db292" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2O)C" "computed InChI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" "isotope=M + 0" "scan number=363" "retention time=4.189717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.058310842147158" "computed normalized entropy=0.7264934165530731" "computed mass accuracy=1.206515075598231" "computed mass error=-3.101679999986118E-4" "SPLASH=splash10-0600-1960000000-6fc6d73d82c7ce296afc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=C(O)C(O)=CC2C=C1" "computed InChI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H" "isotope=M + 0" "retention time=1.457217" "scan number=175" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7607927303875639" "computed normalized entropy=0.29661120917432093" "computed mass accuracy=4.703869934666649" "computed mass error=-8.326720000297883E-4" "SPLASH=splash10-004i-0900000000-093a596afba2eb585cb0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1NC=C2C=CC(N)=CC12" "computed InChI=InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)" "isotope=M + 0" "scan number=871" "retention time=4.861583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1972989460051976" "computed normalized entropy=0.09488073699143931" "computed mass accuracy=9.24780868653975" "computed mass error=-0.0012212240000053498" "SPLASH=splash10-001i-0900000000-1f13ee621826baae4b3d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=NN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1" "isotope=M + 0" "scan number=742" "retention time=4.238467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.788375154356618" "computed normalized entropy=0.5785669984615084" "computed mass accuracy=2.0858733820371174" "computed mass error=-5.090719999998328E-4" "SPLASH=splash10-0006-3490000000-ff939e025b47e00b97fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCO" "computed InChI=InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)" "isotope=M + 0" "retention time=1.345583" "scan number=163" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0075944268824872" "computed normalized entropy=0.4375926995915337" "computed mass accuracy=8.150160639058576" "computed mass error=-0.0010682440000095994" "SPLASH=splash10-000i-9300000000-16a3c2fe1e86ceffaa5b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H" "scan number=136" "isotope=M + 0" "retention time=1.256783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4161642600811015" "computed normalized entropy=0.4516558355893652" "computed mass accuracy=0.9203751863605688" "computed mass error=-2.181799999902978E-4" "SPLASH=splash10-000i-0290000000-c324414ee0411cadb4a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CN=C(O)C=C1" "computed InChI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)" "isotope=M + 0" "retention time=1.433867" "scan number=196" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5145619327941542" "computed normalized entropy=0.2644325243094909" "computed mass accuracy=7.730986983073383" "computed mass error=-0.001067020000022012" "SPLASH=splash10-0006-9100000000-6189d0632667b4f36990" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2NC=NC2C1SC" "computed InChI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" "isotope=M + 0" "retention time=1.472133" "scan number=180" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6942855161313326" "computed normalized entropy=0.35679217587121864" "computed mass accuracy=5.097416605639521" "computed mass error=-8.411919999957718E-4" "SPLASH=splash10-014i-0900000000-8f65bdba6fd19804447d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3)N" "computed InChI=InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)/t4-,5+,6?/m0/s1" "isotope=M + 0" "retention time=5.1925" "scan number=869" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.358460575230566" "computed normalized entropy=0.4899610837820766" "computed mass accuracy=0.4588830229111675" "computed mass error=1.221040000132234E-4" "SPLASH=splash10-00or-0960000000-f02ca54555a3a4156bf9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C=3C=CC=CC13" "computed InChI=InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H" "isotope=M + 0" "retention time=7.739483" "scan number=1394" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7041532415329093" "computed normalized entropy=0.614643357618595" "computed mass accuracy=29.382643928760857" "computed mass error=0.005261123999986239" "SPLASH=splash10-0ab9-9100000000-0685c167feae065b3693" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=2C=CC=CC2C=3C=CC=CC13" "computed InChI=InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H" "isotope=M + 0" "scan number=106" "retention time=1.093133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.02556823426278889" "computed normalized entropy=0.013139473204968676" "computed mass accuracy=3.0504704884828775" "computed mass error=-5.889400000000933E-4" "SPLASH=splash10-0006-0900000000-aefc6ba20b2e7f828902" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12" "computed InChI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" "isotope=M + 0" "scan number=106" "retention time=1.094667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.07549903994057844" "computed normalized entropy=0.03436109386329041" "computed mass accuracy=1.6459850646613488" "computed mass error=4.958000000101492E-4" "SPLASH=splash10-0udi-0009000000-18a7cd1edef8f5726a98" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C" "computed InChI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" "isotope=M + 0" "scan number=140" "retention time=1.325817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.923316242121256" "computed normalized entropy=0.7924672731880941" "computed mass accuracy=1.4560186374250856" "computed mass error=-3.8312000003770663E-4" "SPLASH=splash10-0udi-0960000000-a4fa3b241b81248d284c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1" "isotope=M + 0" "scan number=1807" "retention time=9.8802" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.0224471036220373" "computed normalized entropy=0.85011285853005" "computed mass accuracy=0.5626216646078115" "computed mass error=3.624640000907675E-4" "SPLASH=splash10-03ki-9653000000-efa4ee2512ee995e45b2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OC2=CC=C(N=C(O)C)C=C2)C(O)C(O)C1O" "computed InChI=InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" "isotope=M + 0" "scan number=1282" "retention time=7.71585" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.487999604021746" "computed normalized entropy=0.7245220951237553" "computed mass accuracy=0.4891190514368756" "computed mass error=1.5949599998066333E-4" "SPLASH=splash10-0iki-6900000000-3dca5fdd2fb98105e582" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "scan number=157" "isotope=M + 0" "retention time=1.372233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.86527217596916" "computed normalized entropy=0.3482111394578869" "computed mass accuracy=6.347854887965286" "computed mass error=-9.525279999991199E-4" "SPLASH=splash10-0udi-0900000000-ad1a396c3dbee6939660" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C#CC(=O)O" "computed InChI=InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)" "isotope=M + 0" "retention time=7.69055" "scan number=1293" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2937055569336766" "computed normalized entropy=0.6648331412227516" "computed mass accuracy=31.265739990840704" "computed mass error=-0.0035325439999951413" "SPLASH=splash10-03xr-9000000000-597e206534341d8515c3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=O)N(C(=O)C)C=2C=CC=CC12" "computed InChI=InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" "isotope=M + 0" "retention time=1.3223" "scan number=151" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7456709898675216" "computed normalized entropy=0.5827192921337201" "computed mass accuracy=41.574152716923734" "computed mass error=-0.007817083999981378" "SPLASH=splash10-03di-1900000000-d271266402f1ce3a285a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C(=O)O)CC(=O)O" "computed InChI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+" "isotope=M + 0" "scan number=1364" "retention time=7.7298" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1531343234699338" "computed normalized entropy=0.4495739146332155" "computed mass accuracy=4.403901775876374" "computed mass error=-7.6191200000153E-4" "SPLASH=splash10-000i-9400000000-77f1265ba29f5abfa795" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C" "computed InChI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" "isotope=M + 0" "scan number=102" "retention time=1.02895" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=4.02911277195063" "computed normalized entropy=0.7445262926183992" "computed mass accuracy=0.1584785193425765" "computed mass error=-1.986719998967601E-4" "SPLASH=splash10-0f92-0495454670-4040ca6375893e4d1b3d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C(N=C(O)C)C=C1" "computed InChI=InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)" "isotope=M + 0" "scan number=203" "retention time=1.585517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.278209364961758" "computed normalized entropy=0.47200357085016775" "computed mass accuracy=4.775511713016472" "computed mass error=-9.172120000187078E-4" "SPLASH=splash10-0002-0900000000-629f08ae8364e028b7b5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC2=C(N=CNC12)N" "computed InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "isotope=M + 0" "scan number=805" "retention time=4.667533" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8429716837238562" "computed normalized entropy=0.328650420044988" "computed mass accuracy=7.6030502918164515" "computed mass error=-0.0010191600000268863" "SPLASH=splash10-001i-0900000000-07fbb3ec27dfd206d75c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=7.649917" "scan number=1279" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1323764117275297" "computed normalized entropy=0.4181519276365846" "computed mass accuracy=0.7811904139858973" "computed mass error=2.562659999512107E-4" "SPLASH=splash10-003r-2906000000-5701169384020ba0bf00" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "retention time=8.902117" "scan number=1531" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3933765401264775" "computed normalized entropy=0.5607359697980419" "computed mass accuracy=0.8425859275084765" "computed mass error=2.915819999884661E-4" "SPLASH=splash10-004j-9102000000-322d11e73438fc8686b8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1C(O)C(OC1CO)N2C=NC=3C(=NC=NC32)N" "computed InChI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=1563" "retention time=8.889833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4216646027012774" "computed normalized entropy=0.5249771965536836" "computed mass accuracy=0.8425859275084765" "computed mass error=2.915819999884661E-4" "SPLASH=splash10-004j-9102000000-1fec1c25435542787d38" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "computed InChI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=857" "retention time=4.8911" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.35129324321198035" "computed normalized entropy=0.15256471705686003" "computed mass accuracy=1.210508632874551" "computed mass error=3.221040000198627E-4" "SPLASH=splash10-001i-0900000000-1dc3970fd1515c69f057" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCC(=O)O" "computed InChI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "isotope=M + 0" "retention time=2.381867" "scan number=356" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2439462821176317" "computed normalized entropy=0.5661443509000413" "computed mass accuracy=7.120322979302229" "computed mass error=-0.0010328000000185966" "SPLASH=splash10-0f89-9800000000-9a0bc5a77a6e74872e90" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C" "computed InChI=InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1" "isotope=M + 0" "retention time=8.329766" "scan number=1390" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.479551393501499" "computed normalized entropy=0.6425610058899677" "computed mass accuracy=6.388398034721385" "computed mass error=-0.0010162439999703565" "SPLASH=splash10-0ap0-6900000000-d2741d3f7ffd828daefd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)CC" "computed InChI=InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1" "isotope=M + 0" "retention time=7.717717" "scan number=1326" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.306982412789646" "computed normalized entropy=0.4521848821761837" "computed mass accuracy=2.8163535015676247" "computed mass error=-5.664360000139368E-4" "SPLASH=splash10-0zfr-0790000000-9a95e371e2e99f3d3bbd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)CC(C)C" "computed InChI=InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)" "isotope=M + 0" "retention time=7.644417" "scan number=1296" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4201927345359535" "computed normalized entropy=0.5381439495833158" "computed mass accuracy=2.8163535014263106" "computed mass error=-5.664359999855151E-4" "SPLASH=splash10-0zfr-1890000000-18455dffe09184f6763f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N)C)C(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=7.7136" "scan number=1327" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2654076971254344" "computed normalized entropy=0.5092375189359297" "computed mass accuracy=3.8286530618983803" "computed mass error=-7.163719999709883E-4" "SPLASH=splash10-000l-0900000000-ea38dcf778d8717ed41b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=[H]C(N)(C(=O)O)C" "computed InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i2D" "isotope=M + 0" "retention time=8.082767" "scan number=1396" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.20771354967328412" "computed normalized entropy=0.14983365401954518" "computed mass accuracy=32777.31748354149" "computed mass error=3.0176207900000094" "SPLASH=splash10-0006-9000000000-1b29dd71bc4eac46dccd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)C" "computed InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "isotope=M + 0" "scan number=1354" "retention time=8.07935" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1694308896892751" "computed normalized entropy=0.1222185521640611" "computed mass accuracy=13.544692188843465" "computed mass error=-0.0011924639999989495" "SPLASH=splash10-000i-9000000000-a93574d8cd25115920fb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC" "computed InChI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" "isotope=M + 0" "retention time=1.213783" "scan number=134" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3723242416200636" "computed normalized entropy=0.5200054679449239" "computed mass accuracy=1.0537655987828913" "computed mass error=2.782799999749841E-4" "SPLASH=splash10-0019-0590000000-379c876140c42fea9deb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C" "computed InChI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" "isotope=M + 0" "scan number=1100" "retention time=5.542367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.702729356567018" "computed normalized entropy=0.5289826166676491" "computed mass accuracy=1.5433150881616657" "computed mass error=-3.675320000127158E-4" "SPLASH=splash10-00y0-0190000000-77c646424c027080085b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1NC(=NC=2C=C(OC)C(OC)=CC12)N(C)CCCN=C(O)C3OCCC3" "computed InChI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)" "isotope=M + 0" "scan number=895" "retention time=4.2928" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3219126184329624" "computed normalized entropy=0.6826750575993477" "computed mass accuracy=0.33061402290921627" "computed mass error=-1.2834400001793256E-4" "SPLASH=splash10-000i-0039000000-454330c9efacbc693b28" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13" "computed InChI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" "isotope=M + 0" "scan number=123" "retention time=1.155483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.25331563031208665" "computed normalized entropy=0.08195152093005631" "computed mass accuracy=0.07222373283796342" "computed mass error=1.7263999978922584E-5" "SPLASH=splash10-000i-0090000000-3b5178e727679ac2e71d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC(=N)O)NC(=N)O" "computed InChI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)" "isotope=M + 0" "retention time=8.563884" "scan number=1395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3479742459426245" "computed normalized entropy=0.457803423837376" "computed mass accuracy=5.591297845241685" "computed mass error=-9.787360000075296E-4" "SPLASH=splash10-000i-9300000000-d1ea669c242f83e913cf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)NC1N=C(O)N=C1O" "computed InChI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" "isotope=M + 0" "scan number=976" "retention time=5.579267" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1260696494910822" "computed normalized entropy=0.5415250330054526" "computed mass accuracy=5.820660002451948" "computed mass error=-9.140520000130437E-4" "SPLASH=splash10-01ot-9700000000-23ddf05063f26422752e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=S=C=NCC=C" "computed InChI=InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2" "isotope=M + 0" "retention time=7.782516" "scan number=1340" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8814278359040081" "computed normalized entropy=0.4238771892534012" "computed mass accuracy=11.776441077230418" "computed mass error=-0.001154159999984472" "SPLASH=splash10-0002-9000000000-5d819af57388fba83e13" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)N=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)" "isotope=M + 0" "scan number=1070" "retention time=6.43325" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.23127507868836672" "computed normalized entropy=0.11121980303497049" "computed mass accuracy=2.9981040510527497" "computed mass error=-5.817680000177461E-4" "SPLASH=splash10-00di-9000000000-6540b9a20dc6cea03894" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)CCSC" "computed InChI=InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" "isotope=M + 0" "scan number=470" "retention time=3.172367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1119862748166842" "computed normalized entropy=0.5714479033662081" "computed mass accuracy=8.428735556492903" "computed mass error=-0.0012391160000220225" "SPLASH=splash10-0002-9000000000-b17969334d532a759c84" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2N=C(S)N1CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3" "computed InChI=InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" "scan number=436" "isotope=M + 0" "retention time=2.636833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.715653447787202" "computed normalized entropy=0.26426889999894465" "computed mass accuracy=0.48804513248974646" "computed mass error=-2.0016399997757617E-4" "SPLASH=splash10-03di-0100900000-96425634e1430158ac6c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(O)C=C1)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "retention time=0.9703833" "scan number=88" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3568255115835677" "computed normalized entropy=0.47889987332935763" "computed mass accuracy=1.6572819192296135" "computed mass error=-6.534240000632963E-4" "SPLASH=splash10-0006-0609000000-eafa9be3209e93e259ba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N" "computed InChI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" "isotope=M + 0" "scan number=1173" "retention time=5.521783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7059939171283762" "computed normalized entropy=0.6153072410069614" "computed mass accuracy=2.23450173893647" "computed mass error=-5.095559999972465E-4" "SPLASH=splash10-002o-0920000000-17977fb2399208274eed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C3N=C(O)CN3CC2C1Cl" "computed InChI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)" "isotope=M + 0" "scan number=253" "retention time=1.81975" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8079698727914499" "computed normalized entropy=0.27953839176021866" "computed mass accuracy=1.3433810125413983" "computed mass error=-3.4120399999437723E-4" "SPLASH=splash10-0udi-0090000000-9a0135f75e27509fb0dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1C" "computed InChI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" "isotope=M + 0" "retention time=9.476533" "scan number=1764" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6696359429287906" "computed normalized entropy=0.5484065159911518" "computed mass accuracy=1.1056283867270893" "computed mass error=-2.6437200000373196E-4" "SPLASH=splash10-014i-2920000000-03b70dfbc47dd2a21186" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(O)=N1)(CC=C)C(C)C" "computed InChI=InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)" "isotope=M + 0" "retention time=1.253883" "scan number=137" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2211418896011235" "computed normalized entropy=0.4509303000011239" "computed mass accuracy=1.2736348294074489" "computed mass error=-2.6630800002180877E-4" "SPLASH=splash10-0aor-2590000000-01835d45a2cc33bbef94" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC(O)C(O)C(O)CO" "computed InChI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1" "isotope=M + 0" "retention time=6.32375" "scan number=1062" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.045881565928959" "computed normalized entropy=0.9838610631372854" "computed mass accuracy=6.356620769813847" "computed mass error=-9.474199999885968E-4" "SPLASH=splash10-08mi-9100000000-e207ac3cc14b53c7e072" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(O)CO" "computed InChI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" "isotope=M + 0" "scan number=1186" "retention time=6.936717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2475464958787277" "computed normalized entropy=0.7271160230869176" "computed mass accuracy=6.603221761796562" "computed mass error=-9.974839999813412E-4" "SPLASH=splash10-0zmi-9400000000-90a4dc6e4fbe815e37b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN=C(O)CCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "retention time=1.140183" "scan number=113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9972330966351894" "computed normalized entropy=0.482058448139021" "computed mass accuracy=1.2133828303372796" "computed mass error=5.318279999642073E-4" "SPLASH=splash10-0079-0700900000-41c0593d3bc8f671cd7f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1" "computed InChI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" "isotope=M + 0" "retention time=4.744367" "scan number=795" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9644907863196464" "computed normalized entropy=0.5362243019426257" "computed mass accuracy=1.007619080012213" "computed mass error=2.731480000193187E-4" "SPLASH=splash10-0a4i-1900000000-c31391505ba7053b8a6b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N(C(=O)C(NS(=O)(=O)C=2C=CC=C3C2NCC(C)C3)CCCNC(=N)N)CCC(C)C1" "computed InChI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1" "isotope=M + 0" "scan number=1019" "retention time=5.437967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.933909320064769" "computed normalized entropy=0.5935702940340615" "computed mass accuracy=0.8147084875497502" "computed mass error=-4.132519999870965E-4" "SPLASH=splash10-08fs-0190020000-5341c159c01dd4014aec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N" "computed InChI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" "scan number=1755" "isotope=M + 0" "retention time=9.435933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.931385515740452" "computed normalized entropy=0.37481710462641044" "computed mass accuracy=5.197399243828472" "computed mass error=-8.996880000040619E-4" "SPLASH=splash10-001i-0900000000-50fdc2b61220ab07a32e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(=O)OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C" "computed InChI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1" "isotope=M + 0" "scan number=115" "retention time=1.105467" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.756929098546902" "computed normalized entropy=0.7634981368291592" "computed mass accuracy=0.8921765438131327" "computed mass error=-3.418560000341131E-4" "SPLASH=splash10-01ba-9613000000-efac38b3b1413560da99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(O)=C1O)C(O)CO" "computed InChI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" "isotope=M + 0" "scan number=1120" "retention time=6.250983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5636119758444613" "computed normalized entropy=0.513582017485038" "computed mass accuracy=4.067874081289117" "computed mass error=-7.119759999909547E-4" "SPLASH=splash10-000i-9200000000-243b5345831c5c8fed70" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N=C(O)C(N)CC(=O)O)C(=O)O" "computed InChI=InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)" "isotope=M + 0" "retention time=9.46355" "scan number=1633" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8385682658563738" "computed normalized entropy=0.6966761370524732" "computed mass accuracy=0.6711226361508974" "computed mass error=1.7521199998782322E-4" "SPLASH=splash10-03fs-0910000000-b9d6de04a902efba058a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C(O)=NC(C(=O)O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1" "isotope=M + 0" "retention time=8.173433" "scan number=1391" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.465175201549815" "computed normalized entropy=0.7398030925239335" "computed mass accuracy=0.16342611538745558" "computed mass error=-4.56120000080773E-5" "SPLASH=splash10-03di-0930000000-b26af0b88e56e6c9e032" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=N)O" "computed InChI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" "retention time=8.679234" "isotope=M + 0" "scan number=1445" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7852454298752862" "computed normalized entropy=0.6301133070760603" "computed mass accuracy=9.280140409743424" "computed mass error=-0.0012161159999948268" "SPLASH=splash10-01q9-3900000000-49c0fa2f9ef4669809cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N)C(=O)O" "computed InChI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" "isotope=M + 0" "scan number=1698" "retention time=9.167883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3266683733321545" "computed normalized entropy=0.5532636843576232" "computed mass accuracy=8.571625497837204" "computed mass error=-0.001131704000016498" "SPLASH=splash10-000i-9300000000-e6eb40a947c879f53f21" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=NNC2=CC=C(C=C2)C(=O)NCCC(=O)O)C=CC1=O" "computed InChI=InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12-" "scan number=1004" "isotope=M + 0" "retention time=4.86325" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.592504238910903" "computed normalized entropy=0.4887836257540638" "computed mass accuracy=1.1491528507490898" "computed mass error=-4.0919999997868217E-4" "SPLASH=splash10-0a4l-0259000000-68647d549ce8811335d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32Cl)C" "computed InChI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" "isotope=M + 0" "retention time=1.257183" "scan number=141" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.072664117462777" "computed normalized entropy=0.6610326713195924" "computed mass accuracy=0.3052633440583978" "computed mass error=1.2429200000951823E-4" "SPLASH=splash10-0a4m-1366900000-e9b35dd936658f13219a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN1C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)CCC=3C=CC=CC31" "computed InChI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1" "isotope=M + 0" "retention time=1.32335" "scan number=154" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6600731470343195" "computed normalized entropy=0.7072405256862554" "computed mass accuracy=1.053885457817214" "computed mass error=-4.4599600005312823E-4" "SPLASH=splash10-00di-1921400000-3634b3dabc5f055126dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC2CN(CC=3C=CC=CC3)CCC2)C1C=4C=CC=C(C4)N(=O)=O)C)C" "computed InChI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1" "isotope=M + 0" "retention time=1.45965" "scan number=177" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3338092830371693" "computed normalized entropy=0.700379966448836" "computed mass accuracy=0.41591880272695025" "computed mass error=-2.0971200001440593E-4" "SPLASH=splash10-0uk9-4834090000-01b83a1ebb01e9708203" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC(Br)=C(O)C(Br)=C1)C=2C=3C=CC=CC3OC2CC" "computed InChI=InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3" "isotope=M + 0" "retention time=0.9954" "scan number=86" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0909979964579695" "computed normalized entropy=0.39349434977742687" "computed mass accuracy=0.10083913818062257" "computed mass error=-4.244399997332948E-5" "SPLASH=splash10-00di-2020900000-a22f0e66329a2b7232b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" "isotope=M + 0" "retention time=1.405533" "scan number=164" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7568882979000908" "computed normalized entropy=0.607841635976574" "computed mass accuracy=10.542467751861867" "computed mass error=-0.0013180519999878015" "SPLASH=splash10-004i-9800000000-1a838a286a8452d44684" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" "isotope=M + 0" "retention time=1.1749" "scan number=122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.38723815336835654" "computed normalized entropy=0.1614908531499148" "computed mass accuracy=9.117132838190305" "computed mass error=-0.0011034319999936315" "SPLASH=splash10-00di-0900000000-4f6f1d00c9839f488cb6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC=1C=CC=CC1)C" "computed InChI=InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" "isotope=M + 0" "retention time=8.727333" "scan number=1526" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2335571527085205" "computed normalized entropy=0.5357270645335973" "computed mass accuracy=19.430887600406173" "computed mass error=0.0028964400000006663" "SPLASH=splash10-0a4i-0900000000-338d78ec99292bb6cdce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(C(=O)O)CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)" "isotope=M + 0" "retention time=1.913867" "scan number=241" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2496657857696631" "computed normalized entropy=0.4507216579746257" "computed mass accuracy=4.746637896393173" "computed mass error=-9.828640000080213E-4" "SPLASH=splash10-03di-0920000000-42cd6e2f76a40740fe60" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(O)C(N)CC=1C=CC=CC1)CC(C)C" "computed InChI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1" "isotope=M + 0" "scan number=1059" "retention time=5.97685" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7254473938140604" "computed normalized entropy=0.5178095727753931" "computed mass accuracy=1.0784006042630192" "computed mass error=-3.312480000090545E-4" "SPLASH=splash10-0a4i-0519000000-94a58fa14e5257627c5c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CCC(N)C(=O)O" "computed InChI=InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "scan number=1354" "retention time=7.759067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1744509439217468" "computed normalized entropy=0.5647915175210888" "computed mass accuracy=10.186553662822774" "computed mass error=-0.0011514320000003408" "SPLASH=splash10-0002-9000000000-60ca7c02eb9159eb7852" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C)C" "computed InChI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)" "isotope=M + 0" "retention time=1.669067" "scan number=201" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5673468785408646" "computed normalized entropy=0.35251243565078816" "computed mass accuracy=12.115573712264318" "computed mass error=-0.001418179999987501" "SPLASH=splash10-0a4i-9100000000-4c57ecab4af1090bcf6c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CCCCCCCCCCC" "computed InChI=InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)" "isotope=M + 0" "scan number=124" "retention time=1.241383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6882212845706646" "computed normalized entropy=0.33096447809477664" "computed mass accuracy=2.7498654376239093" "computed mass error=-6.687559999818404E-4" "SPLASH=splash10-0a4i-9020000000-34f0c43c29e47360a26a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CNC" "computed InChI=InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1" "isotope=M + 0" "scan number=1521" "retention time=9.308766" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5684958074560207" "computed normalized entropy=0.6312091472691084" "computed mass accuracy=10.691090558428554" "computed mass error=-0.0012515599999858296" "SPLASH=splash10-014i-4900000000-e806a914eb818767d511" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C(N=C(O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2)C=C1C(F)(F)F" "computed InChI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)" "retention time=0.9887" "isotope=M + 0" "scan number=96" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2673545895850393" "computed normalized entropy=0.49410511201644425" "computed mass accuracy=1.3164055179607366" "computed mass error=-5.648079999787115E-4" "SPLASH=splash10-0a4i-0490000000-46e87c6c0afc14f9f229" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21" "computed InChI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" "isotope=M + 0" "scan number=490" "retention time=2.938867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7734850579814627" "computed normalized entropy=0.5380985558704329" "computed mass accuracy=0.05194978312107088" "computed mass error=1.262800003587472E-5" "SPLASH=splash10-0006-0390000000-7af6c54e1388bebc8e25" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)NC(=N)O" "computed InChI=InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)" "isotope=M + 0" "scan number=404" "retention time=2.6896" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1461332584211614" "computed normalized entropy=0.4468444006845654" "computed mass accuracy=11.765201700952437" "computed mass error=-0.0012003999999876669" "SPLASH=splash10-0udi-0900000000-3850b020af900fbca5bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C(C(O)=N1)(CC)C(C)CC" "computed InChI=InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)" "scan number=136" "isotope=M + 0" "retention time=1.249483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1082997679107494" "computed normalized entropy=0.39973464474580683" "computed mass accuracy=1.4986227461923756" "computed mass error=-3.163720000145531E-4" "SPLASH=splash10-03di-0590000000-a2a46be2bc1dd0e1a8ea" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CCC" "computed InChI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "isotope=M + 0" "scan number=663" "retention time=3.927883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7045252528365048" "computed normalized entropy=0.36205435959030935" "computed mass accuracy=7.0607556557124385" "computed mass error=-0.0010172119999936058" "SPLASH=splash10-00di-9100000000-20e93d7851df1b5fc397" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1" "computed InChI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" "isotope=M + 0" "scan number=292" "retention time=1.788783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6004953610409594" "computed normalized entropy=0.23411587417665583" "computed mass accuracy=4.930546750716945" "computed mass error=-8.827360000225326E-4" "SPLASH=splash10-000i-0900000000-904a38ce5438fccb0e24" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCONC(=N)N" "computed InChI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" "isotope=M + 0" "retention time=9.421833" "scan number=1626" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6941985329060822" "computed normalized entropy=0.565537363890054" "computed mass accuracy=4.365040789142274" "computed mass error=-7.642439999813178E-4" "SPLASH=splash10-01b9-6900000000-22839416d65161958d99" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CSCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "retention time=8.9134" "scan number=1453" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.28913326573452947" "computed normalized entropy=0.11635578574317745" "computed mass accuracy=5.91386548127664" "computed mass error=-0.0010527679999938755" "SPLASH=splash10-0006-9000000000-51c5473edd39e2b1f1f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC(C(=O)O)C)C" "computed InChI=InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)" "isotope=M + 0" "scan number=176" "retention time=1.456567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5617457259208297" "computed normalized entropy=0.2128584777666521" "computed mass accuracy=0.7783667536113822" "computed mass error=-1.8299200002047655E-4" "SPLASH=splash10-00di-9100000000-75402ab561e1244e2241" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1" "computed InChI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" "isotope=M + 0" "scan number=1775" "retention time=9.527117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8462139228220735" "computed normalized entropy=0.580925944423019" "computed mass accuracy=1.8405598606551472" "computed mass error=-4.143080000176269E-4" "SPLASH=splash10-0w4i-0920000000-98a347689c7e095bbbe3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC" "computed InChI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" "isotope=M + 0" "retention time=3.167717" "scan number=524" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.12628979609074" "computed normalized entropy=0.5416309011413175" "computed mass accuracy=1.187892339548318" "computed mass error=-4.813119999766968E-4" "SPLASH=splash10-053r-0900400000-0f0ad0a28e5e069abb2b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=CC1O" "computed InChI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" "isotope=M + 0" "scan number=131" "retention time=1.227883" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6543703371009212" "computed normalized entropy=0.3146856134134461" "computed mass accuracy=11.037794774356302" "computed mass error=-0.0012034319999969512" "SPLASH=splash10-0a4i-0900000000-1698915cfcd2ea994549" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(Cl)CSC2N1C(=O)C2N=C(O)C(N)C=3C=CC=CC3" "computed InChI=InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1" "isotope=M + 0" "retention time=5.588117" "scan number=1008" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3382762562388826" "computed normalized entropy=0.8433548897760618" "computed mass accuracy=0.7611579105623831" "computed mass error=-2.7860800008738806E-4" "SPLASH=splash10-000i-3290000000-afcb42f70ff4f2b6ddc9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NO)C3=CSC(=N)N3" "computed InChI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1" "isotope=M + 0" "scan number=1262" "retention time=6.9476" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.367166847264935" "computed normalized entropy=0.7103906257963957" "computed mass accuracy=0.5951755242822555" "computed mass error=-2.3451600003454587E-4" "SPLASH=splash10-001i-3920000000-3ff052db377c9d634452" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(C=C)CSC2N1C(=O)C2N=C(O)C(=NOCC(=O)O)C3=CSC(=N)N3" "computed InChI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" "isotope=M + 0" "scan number=1509" "retention time=7.796183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8805518173239668" "computed normalized entropy=0.5997624896803382" "computed mass accuracy=0.2517952745740765" "computed mass error=-1.1381999996729064E-4" "SPLASH=splash10-00b9-9720000000-ca007c45ea0f6f31c813" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(OC(=O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N)N3)C)OC(C)C" "computed InChI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13+/t10?,14-,18-/m1/s1" "isotope=M + 0" "scan number=115" "retention time=1.113683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.458297378978398" "computed normalized entropy=0.898224623243634" "computed mass accuracy=0.4377564094535552" "computed mass error=-2.4344400003428746E-4" "SPLASH=splash10-0a4i-6941100000-a2ee4b2f1f1c0794bd8a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" "isotope=M + 0" "scan number=1409" "retention time=8.615916" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8197003569324295" "computed normalized entropy=0.8135935443478512" "computed mass accuracy=0.6904661182909181" "computed mass error=-2.3552400000426132E-4" "SPLASH=splash10-00di-9400000000-276fab84149c41c0a3e9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" "isotope=M + 0" "scan number=1429" "retention time=8.7373" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.623330149137132" "computed normalized entropy=0.8051726271837791" "computed mass accuracy=0.6904661182909181" "computed mass error=-2.3552400000426132E-4" "SPLASH=splash10-00di-9400000000-48019bb8217f2e227c6d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)CC(O)C=CC1=C(N=C(C(=C1C=2C=CC(F)=CC2)COC)C(C)C)C(C)C" "computed InChI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" "isotope=M + 0" "retention time=1.186183" "scan number=126" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.267093338591279" "computed normalized entropy=0.7043121455870721" "computed mass accuracy=0.7101342216280051" "computed mass error=-3.254079999805981E-4" "SPLASH=splash10-0a4r-9004200000-570431a3f17d5095ceab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CC(=C)C)CCC347)C2" "computed InChI=InChI=1S/C26H26N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,20,24,27,29-30H,1,9-13H2,2H3/t20?,24-,25-,26+/m0/s1" "isotope=M + 0" "scan number=510" "retention time=2.909133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0272600796859135" "computed normalized entropy=0.26681057090633403" "computed mass accuracy=0.40343002160382624" "computed mass error=-1.66691999993418E-4" "SPLASH=splash10-03di-0000900000-20deda7982f34a4b5252" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1" "computed InChI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" "isotope=M + 0" "retention time=7.1117" "scan number=1204" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0411931745541947" "computed normalized entropy=0.32761974155743007" "computed mass accuracy=0.8322115641903229" "computed mass error=2.9384399999798916E-4" "SPLASH=splash10-0006-0900000000-47021ea1797c910c6de3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "computed InChI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" "isotope=M + 0" "retention time=2.405517" "scan number=338" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5881751409335721" "computed normalized entropy=0.1902837472499089" "computed mass accuracy=1.2316318372137762" "computed mass error=5.016199999658966E-4" "SPLASH=splash10-0a4i-0000900000-c7bb07b4dc35adbcadcc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C1CC1(C)C)=CCCCCSCC(N)C(=O)O" "computed InChI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" "isotope=M + 0" "scan number=1487" "retention time=7.62415" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.771632841949963" "computed normalized entropy=0.612942898127227" "computed mass accuracy=0.37258388730394393" "computed mass error=1.33068000025105E-4" "SPLASH=splash10-06vi-0496000000-ee76b8e11a35f07fbf24" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC=1C=CC=CC1" "computed InChI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+" "isotope=M + 0" "scan number=152" "retention time=1.273483" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3772874399564015" "computed normalized entropy=0.5981483351677214" "computed mass accuracy=6.484417610639313" "computed mass error=-9.534960000223691E-4" "SPLASH=splash10-0fr2-0900000000-93e4259b1fe68b2b1c44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C(=O)O)C" "computed InChI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-" "isotope=M + 0" "retention time=1.678117" "scan number=228" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6014492816044318" "computed normalized entropy=0.2737313644714424" "computed mass accuracy=8.779164490058964" "computed mass error=-0.0011326720000113255" "SPLASH=splash10-000i-9000000000-7b2e941aa796919ae2b3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C(=O)O)C" "computed InChI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "retention time=9.403867" "scan number=1655" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7511561855042779" "computed normalized entropy=0.6058584611894023" "computed mass accuracy=6.103258540803872" "computed mass error=-8.973559999958525E-4" "SPLASH=splash10-03di-9100000000-008cc785492b89ace765" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "computed InChI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" "isotope=M + 0" "retention time=9.252334" "scan number=1581" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6890694251377352" "computed normalized entropy=0.5464400604730022" "computed mass accuracy=3.2802793018571266" "computed mass error=-6.265959999893767E-4" "SPLASH=splash10-03dr-4900000000-4c9e9d6287c24e59755e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)O" "computed InChI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" "isotope=M + 0" "scan number=1514" "retention time=8.77005" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7652579472887384" "computed normalized entropy=0.3191373518142324" "computed mass accuracy=4.683136535843514" "computed mass error=-8.152759999973114E-4" "SPLASH=splash10-001i-0900000000-e84b6961b0e8f68b396a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "computed InChI=InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1" "isotope=M + 0" "scan number=260" "retention time=1.935583" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.56395803895616" "computed normalized entropy=0.5640786267401201" "computed mass accuracy=1.024180854967968" "computed mass error=-2.9092400001218266E-4" "SPLASH=splash10-001i-0690000000-d778a0dcc95b88996419" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC1=CC=C(C=C1)CNC(=N)SCCCC2=CN=CN2" "computed InChI=InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)" "isotope=M + 0" "retention time=6.1254" "scan number=1071" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.946771100742454" "computed normalized entropy=0.3414754929745309" "computed mass accuracy=1.2023761994368642" "computed mass error=-3.692239999963931E-4" "SPLASH=splash10-014i-0900000000-6fa557acc65a84edfab1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=C(OC(=C1C)CCC)CCC(=O)O" "computed InChI=InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)" "isotope=M + 0" "scan number=173" "retention time=1.459067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2116564707784487" "computed normalized entropy=0.4044608663714126" "computed mass accuracy=0.4082605721423954" "computed mass error=-9.761200001889847E-5" "SPLASH=splash10-0002-0910000000-ebc9dcbb4ff4120e01c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" "isotope=M + 0" "retention time=1.127717" "scan number=113" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5423436082753669" "computed normalized entropy=0.21144417791238973" "computed mass accuracy=4.621052566078623" "computed mass error=-8.18179999981794E-4" "SPLASH=splash10-03di-0900000000-9e52ea930dc57857a3ec" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1" "computed InChI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" "isotope=M + 0" "retention time=4.687517" "scan number=733" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2921077234254639" "computed normalized entropy=0.424404073169404" "computed mass accuracy=12.142155702403974" "computed mass error=0.003036723999997548" "SPLASH=splash10-0udi-0590000000-4dd67115363533795080" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" "isotope=M + 0" "retention time=1.3008" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.211957521403801" "computed normalized entropy=0.5880988656185654" "computed mass accuracy=1.397612218033756" "computed mass error=5.020039999976689E-4" "SPLASH=splash10-004i-0409000000-fc24ca0b5a7a572bc302" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1" "computed InChI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1" "isotope=M + 0" "retention time=1.14455" "scan number=122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3021123383491027" "computed normalized entropy=0.44222765272511294" "computed mass accuracy=0.09686938646832723" "computed mass error=-3.343999998151048E-5" "SPLASH=splash10-014i-0019000000-ef41b2c778fe5e865789" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)CN1C" "computed InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "isotope=M + 0" "scan number=824" "retention time=4.916283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.1784600816538719" "computed normalized entropy=0.0996004679862292" "computed mass accuracy=11.029358217310074" "computed mass error=-0.0012358439999928805" "SPLASH=splash10-03di-0900000000-0b637e61e4055211bbbe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CSCCC(N)C(=O)O" "computed InChI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" "isotope=M + 0" "scan number=1847" "retention time=9.854466" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1577059923756372" "computed normalized entropy=0.5268947035806276" "computed mass accuracy=2.0443708192389694" "computed mass error=-4.519279999897208E-4" "SPLASH=splash10-0089-0910000000-4760c76958f592c75bb2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CS(=O)(=O)O" "computed InChI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" "isotope=M + 0" "scan number=1571" "retention time=8.934767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5132720640977706" "computed normalized entropy=0.6572057070560057" "computed mass accuracy=5.460382163345114" "computed mass error=-9.173240000279748E-4" "SPLASH=splash10-0159-9800000000-a2115c4b247b60461563" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CSSCC(N)C(=O)O" "computed InChI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" "isotope=M + 0" "retention time=9.9645" "scan number=1072" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8698292507187995" "computed normalized entropy=0.6904706751587381" "computed mass accuracy=1.1416125176819794" "computed mass error=-2.728640000100313E-4" "SPLASH=splash10-00di-9710000000-a9eb949bf6955fb4366c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" "isotope=M + 0" "scan number=1226" "retention time=6.715983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.380082844256121" "computed normalized entropy=0.48710869132089535" "computed mass accuracy=2.249343909080668" "computed mass error=-5.445160000192573E-4" "SPLASH=splash10-0a4i-1900000000-90eb176ad00a78e67a46" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "computed InChI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "retention time=9.481267" "scan number=1609" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5605026654424203" "computed normalized entropy=0.5048467269503158" "computed mass accuracy=0.6985425630357177" "computed mass error=2.249620000043251E-4" "SPLASH=splash10-004j-9102000000-a616aa2e0c162128ce5c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" "isotope=M + 0" "scan number=1153" "retention time=6.8408" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4478375131767163" "computed normalized entropy=0.5826526776368998" "computed mass accuracy=0.5969808917286555" "computed mass error=-1.4451600000597864E-4" "SPLASH=splash10-0a4i-2910000000-6c260882aef7ec15be44" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1C=CN=C(O)N1" "computed InChI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" "isotope=M + 0" "retention time=5.835533" "scan number=1023" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7251545986630157" "computed normalized entropy=0.45056388510588646" "computed mass accuracy=9.8675965534282" "computed mass error=-0.0010857799999968165" "SPLASH=splash10-02t9-9400000000-331e619b5721e1d046e0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" "isotope=M + 0" "retention time=1.39275" "scan number=163" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.17156514352669935" "computed normalized entropy=0.06904289283516402" "computed mass accuracy=0.5247964339811281" "computed mass error=-1.3280000001714143E-4" "SPLASH=splash10-0udi-0090000000-df460e8bc88337adc22c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC(C(=O)C1=O)C(O)CO" "computed InChI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" "retention time=4.349467" "isotope=M + 0" "scan number=730" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.440846082190896" "computed normalized entropy=0.6811310681233591" "computed mass accuracy=4.403901775876374" "computed mass error=-7.6191200000153E-4" "SPLASH=splash10-00dl-7900000000-a5edf3eee01dd31ef1bd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C" "computed InChI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1" "isotope=M + 0" "scan number=124" "retention time=1.162783" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.717937453592576" "computed normalized entropy=0.43914298336406604" "computed mass accuracy=1.366259189134137" "computed mass error=-5.481879999820194E-4" "SPLASH=splash10-0udi-0023900000-9a93e3d0632249e1b49d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C" "computed InChI=InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1" "scan number=157" "isotope=M + 0" "retention time=1.35185" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7231309435249399" "computed normalized entropy=0.3291110753920382" "computed mass accuracy=0.35680493380249223" "computed mass error=1.310039999680157E-4" "SPLASH=splash10-014j-5009000000-2115c6f6585151fca40f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(O)CN" "computed InChI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" "isotope=M + 0" "scan number=1827" "retention time=9.763" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5375623160729532" "computed normalized entropy=0.48380625318250664" "computed mass accuracy=6.619244519076495" "computed mass error=-0.0010663079999915226" "SPLASH=splash10-03di-0900000000-bd6fcf55bd8556494d10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "computed InChI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1" "isotope=M + 0" "retention time=7.669633" "scan number=1382" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.5377958625658366" "computed normalized entropy=0.708185419457891" "computed mass accuracy=44.638212692094925" "computed mass error=-0.011163275999962252" "SPLASH=splash10-0uys-8960000000-909e2d207cac8b036fc1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2" "computed InChI=InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "isotope=M + 0" "retention time=8.5509" "scan number=1451" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7494705970937336" "computed normalized entropy=0.6629149649237762" "computed mass accuracy=0.7295415913666131" "computed mass error=2.2399400000949754E-4" "SPLASH=splash10-01ta-6901000000-f6187256a49a03db2765" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S1(=O)NC(=NC=2C=CC(Cl)=CC21)C" "computed InChI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)" "isotope=M + 0" "retention time=1.091717" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.35535283965241227" "computed normalized entropy=0.13465142862365112" "computed mass accuracy=2.620901565977204" "computed mass error=-6.001440000034108E-4" "SPLASH=splash10-004i-0090000000-fe0a7efed5e0cfbb456e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(Cl)Cl" "computed InChI=InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" "isotope=M + 0" "scan number=387" "retention time=2.525983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4013616449288645" "computed normalized entropy=0.20625908401973994" "computed mass accuracy=10.30975006020921" "computed mass error=-0.001308663999992632" "SPLASH=splash10-001i-9000000000-29bc86ed71dc782d8791" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl" "computed InChI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "isotope=M + 0" "retention time=1.085883" "scan number=112" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.532385129678411" "computed normalized entropy=0.2735918356440402" "computed mass accuracy=0.3671720588687901" "computed mass error=-1.0795200000757177E-4" "SPLASH=splash10-0udi-0090000000-95a0fae1751c8d2e975b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)C(=O)CCC(=O)OCC" "computed InChI=InChI=1S/C9H14O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h3-6H2,1-2H3" "isotope=M + 0" "retention time=2.575483" "scan number=407" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3108419805862157" "computed normalized entropy=0.7011396724218754" "computed mass accuracy=2.225760954456064" "computed mass error=-4.475479999825893E-4" "SPLASH=splash10-0fba-6940000000-f86aa9aaa45326729d4a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC(C1=O)(C)C" "computed InChI=InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3" "isotope=M + 0" "scan number=188" "retention time=1.486367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8616234878553009" "computed normalized entropy=0.3359222221478973" "computed mass accuracy=8.407780287711546" "computed mass error=-0.001068115999970587" "SPLASH=splash10-004i-0900000000-664788fd074affa9309b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C" "computed InChI=InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" "isotope=M + 0" "scan number=106" "retention time=1.0866" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4732227200077825" "computed normalized entropy=0.1637238250460316" "computed mass accuracy=1.0849233757147392" "computed mass error=3.322120000461837E-4" "SPLASH=splash10-00di-0900000000-b681314c7bd114cac08f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC=2C=CC=CC2CC1" "computed InChI=InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" "isotope=M + 0" "retention time=1.402917" "scan number=172" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9163619036197315" "computed normalized entropy=0.3687711583442826" "computed mass accuracy=6.484417610639313" "computed mass error=-9.534960000223691E-4" "SPLASH=splash10-014j-0900000000-518c3728b2d1d1be91b9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1N=C(O)N=C(O)C1" "computed InChI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1" "isotope=M + 0" "retention time=7.73955" "scan number=1314" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.493746448297228" "computed normalized entropy=0.5272269564277434" "computed mass accuracy=6.245343879621374" "computed mass error=-9.806720000256064E-4" "SPLASH=splash10-03di-2900000000-cd1e5497ba758743b932" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(CO)COP(=O)(O)O" "computed InChI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)" "isotope=M + 0" "scan number=1483" "retention time=8.624683" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6981186470347238" "computed normalized entropy=0.2911380888707502" "computed mass accuracy=4.429694064565113" "computed mass error=-7.485739999708585E-4" "SPLASH=splash10-0002-9000000000-0692df3c3b0706982db1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(C)CCNC=1N=CNC2=NC=NC21" "computed InChI=InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" "isotope=M + 0" "retention time=2.881233" "scan number=442" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6809591754569263" "computed normalized entropy=0.2654864017006768" "computed mass accuracy=1.7449572961081057" "computed mass error=-3.841000000193162E-4" "SPLASH=splash10-00di-0190000000-3c80e33238dd1df9c4d6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(C)CCNC=1N=CNC2=NC=NC21" "computed InChI=InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" "isotope=M + 0" "scan number=550" "retention time=3.442233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6465296924120599" "computed normalized entropy=0.260182688338501" "computed mass accuracy=2.1992559510641057" "computed mass error=-4.8410000002263587E-4" "SPLASH=splash10-00di-0190000000-38d8767fef4f9ee1b7de" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)C4=C(C)C(OC(=O)C(O)C(N=C(O)OC(C)(C)C)C=5C=CC=CC5)CC1(O)C4(C)C)C)C=6C=CC=CC6" "computed InChI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" "isotope=M + 0" "scan number=156" "retention time=1.340083" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8040364967347338" "computed normalized entropy=0.7096592102249356" "computed mass accuracy=0.707671789568647" "computed mass error=5.706240000336038E-4" "SPLASH=splash10-05fr-0950000000-e7ba87c74ae93ca4baf7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC" "computed InChI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" "isotope=M + 0" "retention time=0.9533333" "scan number=78" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.248332480797702" "computed normalized entropy=0.5977699701264396" "computed mass accuracy=0.7770128106922413" "computed mass error=-2.54263999977411E-4" "SPLASH=splash10-0059-3379000000-64eba87ea94c51d871c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCC=CCC=CCC=CCC=CCCCCC" "computed InChI=InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-" "isotope=M + 0" "scan number=98" "retention time=1.0534" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5529184476800671" "computed normalized entropy=0.21556700371943252" "computed mass accuracy=0.4395522127499268" "computed mass error=1.4560800002527685E-4" "SPLASH=splash10-001i-0009000000-a662240ff5e12d67f970" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(OCCN(C)CCC2=CC=C(C=C2)NS(=O)(=O)C)C=C1)C" "computed InChI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" "isotope=M + 0" "retention time=3.3719" "scan number=572" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5327350279809617" "computed normalized entropy=0.4888336327314073" "computed mass accuracy=0.9928032872365642" "computed mass error=-4.3696400001635993E-4" "SPLASH=splash10-000l-1900400000-f55fc190ef8e0cd40c38" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54" "computed InChI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?" "isotope=M + 0" "scan number=276" "retention time=1.901133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6949358767902416" "computed normalized entropy=0.2566185355453876" "computed mass accuracy=0.6699884476196867" "computed mass error=-2.1649999996498082E-4" "SPLASH=splash10-00di-0109000000-a03f0605417969f01205" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC(OC)=C(OC)C=C2CC1CC3CCN(CC=4C=CC=CC4)CC3" "computed InChI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" "isotope=M + 0" "scan number=1334" "retention time=6.839867" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0920494143172985" "computed normalized entropy=0.6768103142822758" "computed mass accuracy=11.284378344894165" "computed mass error=-0.004267788000049677" "SPLASH=splash10-016r-0967000000-7ee9872098616e01c90a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1O)CCN" "computed InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "isotope=M + 0" "scan number=1094" "retention time=6.417767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8854742888254347" "computed normalized entropy=0.3692714602135548" "computed mass accuracy=5.935340644074776" "computed mass error=-9.025920000169663E-4" "SPLASH=splash10-0udi-0900000000-6e7586c53012b347df43" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" "isotope=M + 0" "retention time=6.011683" "scan number=1233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.16563170881586" "computed normalized entropy=0.8051302383474271" "computed mass accuracy=0.1563135470129135" "computed mass error=-8.474799994928617E-5" "SPLASH=splash10-000b-0009000000-abefd3664023f61a3c8e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(C=C1)NS(=O)(=O)C)C2CCN(CCC3=NC(=CC=C3)C)CC2" "computed InChI=InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3" "isotope=M + 0" "retention time=2.915633" "scan number=487" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0754306978828743" "computed normalized entropy=0.33007944526282895" "computed mass accuracy=0.8414530136129855" "computed mass error=-3.367240000216043E-4" "SPLASH=splash10-0udi-0002900000-fadf4c43776d832bdf32" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C(O)CC2N(C)C1CC2" "computed InChI=InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1" "scan number=1251" "isotope=M + 0" "retention time=7.564767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8523312160777288" "computed normalized entropy=0.34300331408845697" "computed mass accuracy=3.3533354373982656" "computed mass error=-6.173400000193396E-4" "SPLASH=splash10-001i-0900000000-79a53fd2de6b3a91802a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=FC(F)(F)C1(C#CC2CC2)OC(O)=NC=3C=CC(Cl)=CC31" "computed InChI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" "isotope=M + 0" "retention time=0.9718" "scan number=92" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.268481779565707" "computed normalized entropy=0.6605970390928751" "computed mass accuracy=1.0027011038446099" "computed mass error=-3.1486800008906357E-4" "SPLASH=splash10-02tc-5094000000-a60a65bb74ffed4d90af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCC=CCCCCCCCC" "computed InChI=InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+" "isotope=M + 0" "retention time=1.062267" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.015423745249503" "computed normalized entropy=0.32850527308231514" "computed mass accuracy=0.9555865522019463" "computed mass error=2.955439999823284E-4" "SPLASH=splash10-0a4i-0009000000-4de30ca247b29b58c301" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23" "computed InChI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" "isotope=M + 0" "scan number=1563" "retention time=9.183634" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.34910498996762745" "computed normalized entropy=0.14049018300040017" "computed mass accuracy=1.026075476027695" "computed mass error=3.0884800003150303E-4" "SPLASH=splash10-0udi-0009000000-31cabc54bb67ce67613d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCC=2C=CC=CC2" "computed InChI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1" "isotope=M + 0" "scan number=1351" "retention time=7.032317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44320688354127596" "computed normalized entropy=0.178359570802826" "computed mass accuracy=0.9962757901421291" "computed mass error=-3.458679999539527E-4" "SPLASH=splash10-03di-0900000000-09815b77afe4e4205292" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4" "computed InChI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1" "isotope=M + 0" "scan number=801" "retention time=4.859983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.192319989685506" "computed normalized entropy=0.5865472911146148" "computed mass accuracy=0.8597563587703667" "computed mass error=3.7922399997114553E-4" "SPLASH=splash10-014i-0930000000-16224fe69e721c332a89" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1" "isotope=M + 0" "retention time=2.8415" "scan number=435" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.9912245275758784" "computed normalized entropy=0.7570336685406451" "computed mass accuracy=0.8227431227585628" "computed mass error=2.3783199998206328E-4" "SPLASH=splash10-000i-0790000000-9099491da53f376d78a3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1" "computed InChI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" "isotope=M + 0" "retention time=10.16292" "scan number=2072" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.022481324556534" "computed normalized entropy=0.764944290918522" "computed mass accuracy=7.287573397320643" "computed mass error=0.0022232119999898714" "SPLASH=splash10-00bc-1930000000-3b7ff6256c4f55bd525e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" "isotope=M + 0" "scan number=1256" "retention time=5.923234" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.177799048441783" "computed normalized entropy=0.8165328316892017" "computed mass accuracy=0.5252039731320213" "computed mass error=-2.8474799989908206E-4" "SPLASH=splash10-000b-0009000000-bfea7f8b8d4e3df4892f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(CC1=CN=C([S-])N1)[N+](C)(C)C" "computed InChI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1" "isotope=M + 0" "retention time=7.782516" "scan number=1340" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9990823980080318" "computed normalized entropy=0.5134267882271231" "computed mass accuracy=0.5336698218742054" "computed mass error=-1.2172000000987282E-4" "SPLASH=splash10-002b-9600000000-a78d784e61e317ddda87" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC(O)C1O" "computed InChI=InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1" "retention time=4.14405" "isotope=M + 0" "scan number=685" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3433003187196473" "computed normalized entropy=0.6459909027471331" "computed mass accuracy=9.679451572465776" "computed mass error=-0.0011326719999971147" "SPLASH=splash10-01b9-9800000000-09b7b994edab6c9f28f7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C" "computed InChI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1" "isotope=M + 0" "scan number=155" "retention time=1.343817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7100257202317977" "computed normalized entropy=0.3414501951606764" "computed mass accuracy=1.8496234309778343" "computed mass error=-6.364680000388034E-4" "SPLASH=splash10-0006-0900000000-2894504aa9aacc382a10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C" "computed InChI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" "isotope=M + 0" "retention time=1.0227" "scan number=99" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.08353984716379588" "computed normalized entropy=0.03802062293744887" "computed mass accuracy=4.101539046930021" "computed mass error=-0.0011039440000217837" "SPLASH=splash10-014i-0090000000-f06ba6e028196ba5e0a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(OCC)C(O)C(O)C1O" "computed InChI=InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1" "isotope=M + 0" "retention time=7.660284" "scan number=1288" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3807674954053164" "computed normalized entropy=0.6751344562718694" "computed mass accuracy=3.061474853630643" "computed mass error=-6.767879999927118E-4" "SPLASH=splash10-00bi-9230000000-85ba047755a540c87ee5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OCC)CCC" "computed InChI=InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" "isotope=M + 0" "scan number=863" "retention time=4.945117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.44836127889627253" "computed normalized entropy=0.21561619786342862" "computed mass accuracy=61.29886833505583" "computed mass error=-0.007053623999993874" "SPLASH=splash10-014i-0900000000-b4b9624da48ac246b057" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C(=O)O)CC" "computed InChI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)" "isotope=M + 0" "retention time=2.391917" "scan number=350" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5730197930490488" "computed normalized entropy=0.35603721561549306" "computed mass accuracy=9.026190189127307" "computed mass error=-0.0011827360000040699" "SPLASH=splash10-000i-9000000000-28979ece8d59b624e0bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(O)C(OC)=C7)C12" "computed InChI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" "isotope=M + 0" "retention time=1.295733" "scan number=153" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.3408136885201185" "computed normalized entropy=0.7080246874369094" "computed mass accuracy=0.536608486034392" "computed mass error=-3.1508400002167036E-4" "SPLASH=splash10-03gr-2709000000-d0c5c4227b530458c49d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C2=CC=C(F)C=C2)C(C3=CC=C(O)C=C3)C1CCC(O)C4=CC=C(F)C=C4" "computed InChI=InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" "isotope=M + 0" "retention time=1.02285" "scan number=98" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1420541259916068" "computed normalized entropy=0.3505280192480524" "computed mass accuracy=1.1612941794458083" "computed mass error=-4.7397199995202755E-4" "SPLASH=splash10-00di-0190000000-88ab5fa2ec1030141dbe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)NC(=N)CCSCC=1N=C(SC1)NC(=N)N" "computed InChI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)" "isotope=M + 0" "retention time=5.596684" "scan number=893" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9093189073647632" "computed normalized entropy=0.5860228158015907" "computed mass accuracy=0.47530409552266384" "computed mass error=-1.5971999999919717E-4" "SPLASH=splash10-0007-9700000000-ba86bfc3a2161c78703f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C(O)=C(O)C=C2C1CCNCC2C3=CC=C(O)C=C3" "computed InChI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" "isotope=M + 0" "scan number=1020" "retention time=5.69275" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8267212622954422" "computed normalized entropy=0.23444036890851636" "computed mass accuracy=0.6414614317447737" "computed mass error=-1.9505199998093303E-4" "SPLASH=splash10-0udi-0019000000-259000c6cc00189308f1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" "isotope=M + 0" "retention time=1.3843" "scan number=186" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.613958434007555" "computed normalized entropy=0.5583912967591126" "computed mass accuracy=3.277907277934825" "computed mass error=-6.32800000005318E-4" "SPLASH=splash10-003r-0900000000-9ec10876881fa233bad1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC=6C(=NC=NC65)N)C(O)C4O)C)C" "computed InChI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" "isotope=M + 0" "retention time=9.523033" "scan number=1701" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.233317792019737" "computed normalized entropy=0.685467040634697" "computed mass accuracy=3.368457028538979" "computed mass error=0.0026413840000714117" "SPLASH=splash10-0002-9312200000-049132c405c9b70e0bd5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(C1=CC=C(F)C=C1)C=2C=CC=3N=C(N=C(O)OC)NC3C2" "computed InChI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)" "isotope=M + 0" "scan number=121" "retention time=1.150317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0970347111546372" "computed normalized entropy=0.4277022889217368" "computed mass accuracy=0.9403525456263393" "computed mass error=-2.9346399998075867E-4" "SPLASH=splash10-01q9-0096000000-209759ef8cd2cb42dbcc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C=1C=CC(=C(F)C1)C=2C=CC=CC2)C" "computed InChI=InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)" "isotope=M + 0" "scan number=106" "retention time=1.060367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3937222077738559" "computed normalized entropy=0.16419491386476512" "computed mass accuracy=2.3937426902781866" "computed mass error=-5.818760000124712E-4" "SPLASH=splash10-0002-0900000000-101100431c3ac5142d10" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN1C=2C(O)=NC(=N)NC2NCC1CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O" "computed InChI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" "isotope=M + 0" "scan number=1267" "retention time=7.920017" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7501256947549386" "computed normalized entropy=0.6772969569113225" "computed mass accuracy=0.46610628976433544" "computed mass error=-2.20076000005065E-4" "SPLASH=splash10-01dl-0329600000-735381c93dca81052b66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3" "computed InChI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" "isotope=M + 0" "scan number=119" "retention time=1.1716" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8347606115702995" "computed normalized entropy=0.32544915911963274" "computed mass accuracy=0.06416384244943495" "computed mass error=1.7135999996753526E-5" "SPLASH=splash10-0gb9-0090000000-1ac40d8ad327dd061358" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=NC1=CC(=CC=C1O)C(O)CNC(C)CC2=CC=C(OC)C=C2" "computed InChI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)" "isotope=M + 0" "scan number=915" "retention time=5.184667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4868157483271143" "computed normalized entropy=0.4963112897145607" "computed mass accuracy=1.5480796746520016" "computed mass error=-5.312480000156938E-4" "SPLASH=splash10-0002-0192000000-ae3a43884fc08ce773f8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O" "computed InChI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1" "isotope=M + 0" "retention time=8.61345" "scan number=1481" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.798448340356233" "computed normalized entropy=0.36338949991366964" "computed mass accuracy=0.9641961939206872" "computed mass error=3.268520000005992E-4" "SPLASH=splash10-0002-9100000000-3ddce19e589d81cd2d55" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(COP(=O)(O)O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1" "isotope=M + 0" "retention time=9.512867" "scan number=1535" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6818905774891444" "computed normalized entropy=0.24594003864312503" "computed mass accuracy=0.9366996341932162" "computed mass error=-2.4262599998792211E-4" "SPLASH=splash10-0002-9000000000-c2315e4f84909e618a5b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC(=O)O" "computed InChI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" "isotope=M + 0" "scan number=213" "retention time=1.718817" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.102469749912021" "computed normalized entropy=0.5665573769925812" "computed mass accuracy=11.152880287687898" "computed mass error=-0.0012826079999967988" "SPLASH=splash10-00di-9200000000-28eaa591139d649f93fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1" "isotope=M + 0" "retention time=7.8282" "scan number=1311" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6931282844235285" "computed normalized entropy=0.5750257676940708" "computed mass accuracy=3.9770037653237242" "computed mass error=-7.121040000015455E-4" "SPLASH=splash10-0ab9-9000000000-a42336c077bf3ac7d942" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1" "computed InChI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" "isotope=M + 0" "retention time=4.637267" "scan number=964" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9200154476888021" "computed normalized entropy=0.3124586565381141" "computed mass accuracy=5.60483701582318" "computed mass error=-9.472920000064278E-4" "SPLASH=splash10-004i-0900000000-3761267dbfde47cb4aaf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCN" "computed InChI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" "isotope=M + 0" "retention time=8.734083" "scan number=1461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6498159982892903" "computed normalized entropy=0.4687431591111351" "computed mass accuracy=11.293215710284839" "computed mass error=-0.0011525279999915483" "SPLASH=splash10-0udi-1900000000-9414d22d7f24ca81c8d7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1" "scan number=1557" "isotope=M + 0" "retention time=9.544167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.973365066713963" "computed normalized entropy=0.6130603272944721" "computed mass accuracy=0.5810342996804109" "computed mass error=-1.5926399998988927E-4" "SPLASH=splash10-004j-0920000000-0bb7908259af3fc4ed88" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC(C)C" "computed InChI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1" "isotope=M + 0" "scan number=1339" "retention time=8.042784" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.033675719581649" "computed normalized entropy=0.7036035119101479" "computed mass accuracy=0.1765137869532796" "computed mass error=-4.573999996182465E-5" "SPLASH=splash10-0059-0910000000-a20379c76326a1c13111" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CCSC" "computed InChI=InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1" "isotope=M + 0" "scan number=1448" "retention time=8.4539" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8368918553909888" "computed normalized entropy=0.570662540381222" "computed mass accuracy=0.48116382425503623" "computed mass error=1.333239999894431E-4" "SPLASH=splash10-004i-0920000000-ae378b49a42d9275b174" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CCC(N)C(=O)O)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1" "isotope=M + 0" "retention time=8.522233" "scan number=1439" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.036138027296384" "computed normalized entropy=0.5726972414744117" "computed mass accuracy=0.6803295925848313" "computed mass error=-2.102960000343046E-4" "SPLASH=splash10-004i-0910000000-37ae81aa503ca9e34b52" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO" "computed InChI=InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1" "isotope=M + 0" "scan number=684" "retention time=4.46875" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7199211360699587" "computed normalized entropy=0.5161511338268752" "computed mass accuracy=0.4416299971030953" "computed mass error=-1.7096799996352274E-4" "SPLASH=splash10-0uk9-0910000000-1ca938b23f9d0671c291" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" "isotope=M + 0" "scan number=345" "retention time=3.14295" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2764662610278263" "computed normalized entropy=0.4260949058419993" "computed mass accuracy=7.402204443728429" "computed mass error=-0.0011326720000113255" "SPLASH=splash10-0a4i-0900000000-432d8e0ae81ff5b4b645" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=C(C)CCC=C(C)C" "computed InChI=InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+" "isotope=M + 0" "retention time=1.0744" "scan number=64" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0693152342778245" "computed normalized entropy=0.44593908933725934" "computed mass accuracy=5.707439793085194" "computed mass error=-9.537520000151289E-4" "SPLASH=splash10-014i-2900000000-9d01d5618d346593ff71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5" "computed InChI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" "isotope=M + 0" "retention time=1.951817" "scan number=254" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.206277436626014" "computed normalized entropy=0.6854186233531863" "computed mass accuracy=0.7603537292527596" "computed mass error=-2.624240000272948E-4" "SPLASH=splash10-00du-1490000000-3c6c104e393c9632b252" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=C(C)CN1C(O)=NCCC2=CC=C(C=C2)S(=O)(=O)NC(O)=NC3CCC(C)CC3)CC" "computed InChI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" "isotope=M + 0" "scan number=108" "retention time=1.0501" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5101208433934319" "computed normalized entropy=0.5722197947149518" "computed mass accuracy=1.0530864409683325" "computed mass error=-5.15188000008493E-4" "SPLASH=splash10-004i-0096200000-4f4c2aedd61f525184bc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(=O)O)CCC(=N)O" "computed InChI=InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)" "isotope=M + 0" "retention time=9.54095" "scan number=1676" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9706961911521903" "computed normalized entropy=0.5794124744942373" "computed mass accuracy=0.8782629410095703" "computed mass error=2.4073599996654593E-4" "SPLASH=splash10-004j-0920000000-11802148fb70c90f6afe" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(=O)O)C(O)C" "computed InChI=InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1" "isotope=M + 0" "retention time=9.0665" "scan number=1482" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1818555225763205" "computed normalized entropy=0.662003494493788" "computed mass accuracy=2.2672920722076118" "computed mass error=-5.602319999979954E-4" "SPLASH=splash10-000l-1910000000-8b004323d5c6bcf5803c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N)C(O)=NC(C(O)=NC(C(=O)O)CC=1C=CC=CC1)C(C)C" "computed InChI=InChI=1S/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t13-,14-,16-/m0/s1" "isotope=M + 0" "scan number=1242" "retention time=7.65305" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.836167560242264" "computed normalized entropy=0.7326324704531717" "computed mass accuracy=0.7893877951574486" "computed mass error=-3.0958400003555653E-4" "SPLASH=splash10-03dl-0945000000-99e644d575cae53c0070" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1" "isotope=M + 0" "retention time=7.670833" "scan number=1245" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2025510713145806" "computed normalized entropy=0.589284580033632" "computed mass accuracy=1.2222164633597217" "computed mass error=-5.32936000013251E-4" "SPLASH=splash10-0002-9101100000-0f6f0974190057a5ec97" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(N)C(O)C1O" "computed InChI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" "isotope=M + 0" "scan number=1747" "retention time=10.05538" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3281865582505477" "computed normalized entropy=0.5538968166447649" "computed mass accuracy=0.2827562553269542" "computed mass error=7.296199999018427E-5" "SPLASH=splash10-0002-9010000000-e7d5bade538ed797632f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" "isotope=M + 0" "retention time=9.617416" "scan number=1631" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3791531400357513" "computed normalized entropy=0.5225930958600337" "computed mass accuracy=0.607568606080537" "computed mass error=1.573740000253565E-4" "SPLASH=splash10-004i-9030000000-0b9f07247f388f41e619" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" "isotope=M + 0" "retention time=9.779516" "scan number=1723" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3753756644181723" "computed normalized entropy=0.4591116758195797" "computed mass accuracy=0.9936349208013603" "computed mass error=2.5737400000025445E-4" "SPLASH=splash10-0002-9100000000-4db64a04502793ed5a9a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1" "isotope=M + 0" "scan number=1289" "retention time=7.665133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.65014068579558" "computed normalized entropy=0.5709094967758334" "computed mass accuracy=5.6524723394255885" "computed mass error=-0.0010121039999830828" "SPLASH=splash10-0ab9-9100000000-0729005d2ea8c6cb68c8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1" "isotope=M + 0" "retention time=9.0615" "scan number=1534" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6395162148315525" "computed normalized entropy=0.8008637326857565" "computed mass accuracy=2.9873369983403153" "computed mass error=-5.766600000072231E-4" "SPLASH=splash10-00di-9700000000-0e43e854804e1a57c12e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1" "isotope=M + 0" "retention time=9.155184" "scan number=1551" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.622761030060667" "computed normalized entropy=0.7637655220832119" "computed mass accuracy=2.469294412584996" "computed mass error=-4.766600000039034E-4" "SPLASH=splash10-0229-9600000000-df7a39ff7b79adccc396" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=[H]C(N)(C(=O)O)CCC(=O)O" "computed InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/i3D" "isotope=M + 0" "scan number=1464" "retention time=8.666133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5465504506222585" "computed normalized entropy=0.5860238173938139" "computed mass accuracy=26634.551391352572" "computed mass error=4.023841485999981" "SPLASH=splash10-0a4i-0900000000-abd77736f9a81a71aef2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)CCC(N)C(=O)O" "computed InChI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "retention time=8.734083" "scan number=1461" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2470787605889344" "computed normalized entropy=0.7748536001012074" "computed mass accuracy=6.037645931238352" "computed mass error=-8.817680000277051E-4" "SPLASH=splash10-0w29-4900000000-cc235f4ea5f91fd854bb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCC(=N)O" "computed InChI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" "isotope=M + 0" "scan number=1420" "retention time=8.549117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.873381545267328" "computed normalized entropy=0.852612684470561" "computed mass accuracy=8.03925529095235" "computed mass error=-0.0011661799999842515" "SPLASH=splash10-004j-2900000000-51ca8e8d3095cf359b48" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCC(=O)O" "computed InChI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" "isotope=M + 0" "retention time=2.957533" "scan number=453" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8036897650048025" "computed normalized entropy=0.5797396191928225" "computed mass accuracy=9.026190189127307" "computed mass error=-0.0011827360000040699" "SPLASH=splash10-000i-9000000000-c6998e41899cd06f2fab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O" "computed InChI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" "isotope=M + 0" "retention time=10.16292" "scan number=2072" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.854989868125978" "computed normalized entropy=0.6675737101457042" "computed mass accuracy=1.4947927302177428" "computed mass error=9.135359999845605E-4" "SPLASH=splash10-0a6r-1955000000-cb34bdbc380b01ed5abd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS" "computed InChI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=8.9975" "scan number=1852" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.051771399056513" "computed normalized entropy=0.7484349171624862" "computed mass accuracy=0.554553809656589" "computed mass error=1.6973600003211686E-4" "SPLASH=splash10-002f-1920000000-504dc10bbedafcdcd4d8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)CN=C(O)CN" "computed InChI=InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)" "isotope=M + 0" "scan number=1497" "retention time=9.178567" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.003152632991818" "computed normalized entropy=0.6223143550664427" "computed mass accuracy=5.210023890528987" "computed mass error=-9.79832000012948E-4" "SPLASH=splash10-000i-9500000000-7badc814f9aa696572d4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)CC" "computed InChI=InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)" "isotope=M + 0" "retention time=7.72115" "scan number=1283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6580109941891858" "computed normalized entropy=0.6464108109448508" "computed mass accuracy=3.8286530620502806" "computed mass error=-7.1637199999941E-4" "SPLASH=splash10-001c-1900000000-14a0fda0e70ad8de96f5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1)C" "computed InChI=InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1" "isotope=M + 0" "scan number=1404" "retention time=7.92805" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.181291100301244" "computed normalized entropy=0.6477871890186749" "computed mass accuracy=0.6662612039628772" "computed mass error=2.0529199997554315E-4" "SPLASH=splash10-052r-9344000000-55bc5b60737ef0aebfa1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)CC1=CC=C(O)C=C1" "computed InChI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1" "isotope=M + 0" "retention time=8.099116" "scan number=1375" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.761068393070481" "computed normalized entropy=0.5980998096856579" "computed mass accuracy=1.1849112439507659" "computed mass error=-2.8092800002355034E-4" "SPLASH=splash10-00dr-9860000000-46204a6aaac9e743d6c4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)C(C)C" "computed InChI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)" "isotope=M + 0" "scan number=1349" "retention time=7.941184" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4455635496967747" "computed normalized entropy=0.6278002728737864" "computed mass accuracy=5.004890454476052" "computed mass error=-8.66308000013305E-4" "SPLASH=splash10-0100-0900000000-cc4f37ffae2750a8818a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CC(O)CO" "computed InChI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" "isotope=M + 0" "scan number=1313" "retention time=7.740967" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1934573917483648" "computed normalized entropy=0.6133157753084109" "computed mass accuracy=13.570079083660405" "computed mass error=-0.0012080519999813077" "SPLASH=splash10-0a4i-9000000000-e93c8cbf057bf6471e45" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CO" "computed InChI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" "isotope=M + 0" "retention time=7.979617" "scan number=1344" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4622952465693717" "computed normalized entropy=0.609824483645133" "computed mass accuracy=12.689938867523122" "computed mass error=-0.0013326719999895431" "SPLASH=splash10-0ab9-9500000000-f0f28095a506319a88a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)CO" "computed InChI=InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" "isotope=M + 0" "scan number=86" "retention time=0.9793833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8248563605777872" "computed normalized entropy=0.512512072820679" "computed mass accuracy=210.9199351751319" "computed mass error=-0.01919811599998411" "SPLASH=splash10-00di-9000000000-1e64d93a232d226915cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" "isotope=M + 0" "scan number=138" "retention time=1.31705" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9820612277473195" "computed normalized entropy=0.3278200914069834" "computed mass accuracy=1.4042354152120913" "computed mass error=-3.9748400001826667E-4" "SPLASH=splash10-0159-0090000000-22eaab4dcf247bec5abf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CO" "computed InChI=InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" "isotope=M + 0" "retention time=7.436234" "scan number=1292" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3005571544924567" "computed normalized entropy=0.18674665991799372" "computed mass accuracy=16.371527448871948" "computed mass error=-0.0012279879999823606" "SPLASH=splash10-004i-9000000000-808387800c6153eca0c7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)CN)CC(C)C" "computed InChI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1" "isotope=M + 0" "retention time=7.616883" "scan number=1280" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4182556865928404" "computed normalized entropy=0.5707480748678583" "computed mass accuracy=5.432012989353566" "computed mass error=-0.001016372000009369" "SPLASH=splash10-001u-1900000000-a2b5b4df696ba4e388a8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(N1CCCC1C(O)=NNC(=N)O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3)CC4=CNC=5C=CC=CC54)CO)CC6=CC=C(O)C=C6)COC(C)(C)C)CC(C)C)CCCNC(=N)N" "computed InChI=InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1" "isotope=M + 0" "scan number=1491" "retention time=7.831617" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.7984994166153685" "computed normalized entropy=0.7521995500787092" "computed mass accuracy=0.12887631613738965" "computed mass error=-1.633680001305038E-4" "SPLASH=splash10-00di-0691403100-62b7f15bf0dcfa57cd66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=N)N" "computed InChI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" "isotope=M + 0" "scan number=1309" "retention time=8.156183" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2149982191036709" "computed normalized entropy=0.1956998126830727" "computed mass accuracy=11.63739646273988" "computed mass error=-0.0013504639999979418" "SPLASH=splash10-00di-9000000000-a6ff1f148b8f33cce42a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CNC2N1" "computed InChI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" "isotope=M + 0" "retention time=6.407533" "scan number=1037" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3306922704540582" "computed normalized entropy=0.4799457848833363" "computed mass accuracy=8.22295787353212" "computed mass error=-0.0012337800000068455" "SPLASH=splash10-0f89-0900000000-b870be202463d4621098" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1" "computed InChI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=8.189716" "scan number=1343" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3964096779856132" "computed normalized entropy=0.4661330020419284" "computed mass accuracy=1.3322706654067737" "computed mass error=-4.5835400004534677E-4" "SPLASH=splash10-0f6x-3908000000-4b075fa17f09e015989a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "computed InChI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=9.523067" "scan number=1639" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1991609309129743" "computed normalized entropy=0.4675183653917255" "computed mass accuracy=1.3173882587228558" "computed mass error=4.7696199993652044E-4" "SPLASH=splash10-004i-9011000000-ca70e07ff931fab1fcef" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1" "isotope=M + 0" "retention time=7.171134" "scan number=1192" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8603737535718098" "computed normalized entropy=0.3103142368972683" "computed mass accuracy=0.3810347606998556" "computed mass error=1.0748399995463842E-4" "SPLASH=splash10-0udi-0920000000-f71de7024c8bded97aa4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C=C1Cl)C" "computed InChI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1" "isotope=M + 0" "retention time=1.115283" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8151321854782245" "computed normalized entropy=0.6743821316675789" "computed mass accuracy=1.8776856431208713" "computed mass error=-8.320840000237695E-4" "SPLASH=splash10-03di-0009400000-1bc1a98cf8ab2599e77f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)" "isotope=M + 0" "scan number=92" "retention time=1.05475" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9208389891471125" "computed normalized entropy=0.34003763621971245" "computed mass accuracy=0.936285872964407" "computed mass error=-3.045839999913369E-4" "SPLASH=splash10-004i-0009000000-97a4670a9ad0ae808e0e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C=C1)C(F)(F)F)CCCCC(NCCC2=CN=CN2)C" "computed InChI=InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)" "isotope=M + 0" "retention time=5.29915" "scan number=990" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9216123395081848" "computed normalized entropy=0.6046506579461555" "computed mass accuracy=0.7085171325283705" "computed mass error=-2.700800000070558E-4" "SPLASH=splash10-03l0-0958000000-82a19dc60e15883c1777" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N1=CNC(=C1)CCN" "computed InChI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" "retention time=6.919883" "isotope=M + 0" "scan number=1147" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1778028987304436" "computed normalized entropy=0.5115132996882862" "computed mass accuracy=9.73267327624417" "computed mass error=-0.0010712879999914549" "SPLASH=splash10-03e9-8900000000-ccf55ed7d7d34d13265c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC1=CN=CN1" "computed InChI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "isotope=M + 0" "retention time=9.398334" "scan number=1654" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9228864100306948" "computed normalized entropy=0.5901870578698047" "computed mass accuracy=5.196162049763281" "computed mass error=-8.005280000134007E-4" "SPLASH=splash10-0udi-3900000000-752254139e6461d351d1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCNC(=N)N" "computed InChI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1" "isotope=M + 0" "scan number=1532" "retention time=9.330816" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2313553162383295" "computed normalized entropy=0.43461439951974795" "computed mass accuracy=5.075655023975672" "computed mass error=-9.497519999968063E-4" "SPLASH=splash10-0002-0900000000-eef5b9625120a013c105" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCSSCCC(N)C(=O)O" "computed InChI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" "isotope=M + 0" "retention time=9.57835" "scan number=1639" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.853772063113703" "computed normalized entropy=0.6295841334224216" "computed mass accuracy=0.10113541434985485" "computed mass error=2.7008000017758604E-5" "SPLASH=splash10-0089-6900000000-7d9218d4705275180c51" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC(O)=CC=C1O" "computed InChI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" "isotope=M + 0" "retention time=2.787633" "scan number=450" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9879146144595597" "computed normalized entropy=0.33551879371575044" "computed mass accuracy=4.686082251534195" "computed mass error=-7.82736000019213E-4" "SPLASH=splash10-00di-0900000000-ef0cffe0d8713c27f7d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCO" "computed InChI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" "scan number=1458" "isotope=M + 0" "retention time=8.328383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8591920796916375" "computed normalized entropy=0.7481939331001647" "computed mass accuracy=9.039804353956937" "computed mass error=-0.001067148000004181" "SPLASH=splash10-00kb-9500000000-a489a4ac71f32caf4d20" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)" "isotope=M + 0" "retention time=1.448483" "scan number=162" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4796159972953364" "computed normalized entropy=0.5222395272136549" "computed mass accuracy=5.704514122199644" "computed mass error=-0.0010328000000185966" "SPLASH=splash10-0079-0900000000-4d13315a04ce877ac8dc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=CC=C(C=C1C=2C=CC(O)=C(C2)CC=C)CC=C" "computed InChI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2" "isotope=M + 0" "scan number=94" "retention time=0.9946833" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.248602570669287" "computed normalized entropy=0.5024746385445954" "computed mass accuracy=1.1459431486152496" "computed mass error=-3.038159999846357E-4" "SPLASH=splash10-014i-1090000000-1e88f4c6ba12f5cadbba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC=1C=CC=CC1" "computed InChI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" "isotope=M + 0" "retention time=8.733767" "scan number=1575" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.511401801663928" "computed normalized entropy=0.7268306280170646" "computed mass accuracy=20.101728253107492" "computed mass error=0.002996439999975564" "SPLASH=splash10-0a4i-1900000000-d3f9089c10d47ce2de55" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1" "isotope=M + 0" "scan number=1139" "retention time=5.610417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4668141560664338" "computed normalized entropy=0.4896345941909812" "computed mass accuracy=1.0798818452634258" "computed mass error=-5.000799999947958E-4" "SPLASH=splash10-0udi-0009300000-e5d323af09e4ef03532e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC=2NC=NC12" "computed InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "isotope=M + 0" "scan number=854" "retention time=4.91075" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9479677113935472" "computed normalized entropy=0.38149027106286787" "computed mass accuracy=8.403667034226839" "computed mass error=-0.0011347479999983534" "SPLASH=splash10-000f-9700000000-f57140e30d50035b7c3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5" "computed InChI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" "isotope=M + 0" "scan number=1115" "retention time=5.41825" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2872948678935425" "computed normalized entropy=0.6724969506990941" "computed mass accuracy=0.4140671247169212" "computed mass error=-2.0544400007338481E-4" "SPLASH=splash10-0a4j-0019000000-7753d7e0af0f86bcf886" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C=C4)CN5CCN(C)CC5" "computed InChI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" "isotope=M + 0" "retention time=5.36465" "scan number=1129" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8347478017173182" "computed normalized entropy=0.32544416492629946" "computed mass accuracy=0.34004541163932567" "computed mass error=1.6738799996574016E-4" "SPLASH=splash10-0006-0001900000-12187bae893b6510e692" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C=2C=CC=CC2NC1=C3C(O)=NC=4C=CC=CC43" "computed InChI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+" "isotope=M + 0" "scan number=105" "retention time=1.071717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2889184103541165" "computed normalized entropy=0.1389403859464688" "computed mass accuracy=0.5805410722702264" "computed mass error=-1.5156000000615677E-4" "SPLASH=splash10-03di-0090000000-5ac471605d8d39b4e191" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(O)=NC(C)(C)C" "computed InChI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1" "isotope=M + 0" "scan number=316" "retention time=2.172917" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.313548143607369" "computed normalized entropy=0.5562907389400364" "computed mass accuracy=1.517068704750597" "computed mass error=-9.2898399987007E-4" "SPLASH=splash10-03fr-0390524000-0f974d7dad887a2b9500" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" "isotope=M + 0" "scan number=159" "retention time=1.373233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9839855648837726" "computed normalized entropy=0.42733950110147656" "computed mass accuracy=4.258013893672211" "computed mass error=-7.369399999959114E-4" "SPLASH=splash10-00di-0900000000-4f45f228ee59b41cae04" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" "isotope=M + 0" "scan number=189" "retention time=1.395283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4107303612183376" "computed normalized entropy=0.18693144317377058" "computed mass accuracy=5.639007869971947" "computed mass error=-9.024640000063755E-4" "SPLASH=splash10-014i-0900000000-de8d3aa456b982524bab" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)" "isotope=M + 0" "scan number=327" "retention time=2.266367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.136391291176098" "computed normalized entropy=0.6482090522174807" "computed mass accuracy=3.0245704820025243" "computed mass error=-6.172119999803272E-4" "SPLASH=splash10-0zfr-0930000000-c9710c9b6f7a9199c4cc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C" "computed InChI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" "isotope=M + 0" "scan number=102" "retention time=1.08265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.096901908278338" "computed normalized entropy=0.6887457560819689" "computed mass accuracy=0.869696115289994" "computed mass error=-3.0967200001441597E-4" "SPLASH=splash10-01ot-0193000000-d344bc738332d7fcb750" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(O)OC1=CNC=2C=CC=CC12" "computed InChI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)" "isotope=M + 0" "scan number=156" "retention time=1.3657" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.100431061398162" "computed normalized entropy=0.63729824830335" "computed mass accuracy=2.371225149902184" "computed mass error=-5.027039999845329E-4" "SPLASH=splash10-03di-6290000000-ca63e7ccb1e0c462918d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "computed InChI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=1476" "retention time=9.15395" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5970233800411744" "computed normalized entropy=0.5760044276422832" "computed mass accuracy=0.9336285927913709" "computed mass error=-3.2400600002802094E-4" "SPLASH=splash10-004j-9102000000-25e760fd9d5e24d1e39b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O" "computed InChI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" "isotope=M + 0" "scan number=1080" "retention time=6.275217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7479835140302917" "computed normalized entropy=0.30101070963535226" "computed mass accuracy=0.7732547232900591" "computed mass error=2.0651599999155223E-4" "SPLASH=splash10-00kr-0950000000-0af1682ba77136e04c0d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" "isotope=M + 0" "scan number=1313" "retention time=7.89035" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.425607291287837" "computed normalized entropy=0.6937228788003839" "computed mass accuracy=3.9770037653237242" "computed mass error=-7.121040000015455E-4" "SPLASH=splash10-004i-4900000000-5c99ff23467c1c67d295" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5" "computed InChI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" "isotope=M + 0" "scan number=125" "retention time=1.164367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1065259025174026" "computed normalized entropy=0.3634481023384476" "computed mass accuracy=1.365829589415162" "computed mass error=-5.835160000060569E-4" "SPLASH=splash10-0006-0900300000-43e8c9848e55f620cbed" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6" "computed InChI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1" "isotope=M + 0" "retention time=5.020517" "scan number=904" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.988854762679992" "computed normalized entropy=0.3651537782709921" "computed mass accuracy=0.24102297752848578" "computed mass error=1.4106400010405196E-4" "SPLASH=splash10-0006-0002090000-669121afb9b6cf9df086" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)C" "computed InChI=InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" "isotope=M + 0" "scan number=259" "retention time=1.771433" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3727488371322759" "computed normalized entropy=0.26888144941393116" "computed mass accuracy=13.8263026896441" "computed mass error=-0.0012034960000022465" "SPLASH=splash10-000i-9000000000-b99edeac6366eaccbe12" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)C(C)CC" "computed InChI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" "isotope=M + 0" "scan number=1177" "retention time=7.217233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7716071974293918" "computed normalized entropy=0.47942650752051663" "computed mass accuracy=8.091982015116352" "computed mass error=-0.0010526560000130303" "SPLASH=splash10-001i-3900000000-e2959289a16409a30b24" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "retention time=8.975966" "scan number=1603" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.436087795114492" "computed normalized entropy=0.7162441698470269" "computed mass accuracy=1.0685020901384295" "computed mass error=3.644760000156566E-4" "SPLASH=splash10-0kmr-9610000000-da88f9a8809849c0a6c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "retention time=9.085533" "scan number=1623" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.430396215894369" "computed normalized entropy=0.7217649825272796" "computed mass accuracy=0.7753411517013181" "computed mass error=2.6447599998391524E-4" "SPLASH=splash10-0kmr-9610000000-843ca78f7cf05baea2fa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "computed InChI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)" "isotope=M + 0" "scan number=244" "retention time=1.8004" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1980594416673807" "computed normalized entropy=0.43210860379593263" "computed mass accuracy=2.5699757509004764" "computed mass error=-5.194160000314696E-4" "SPLASH=splash10-0f89-0940000000-f5d5bd3abd0d4681bc6d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4" "computed InChI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" "isotope=M + 0" "scan number=1119" "retention time=5.631283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4808423183942434" "computed normalized entropy=0.5029285133337912" "computed mass accuracy=0.6479979286613977" "computed mass error=-3.000799999881565E-4" "SPLASH=splash10-0udi-0009300000-6ad67f1240b4a82a9311" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4" "computed InChI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1" "isotope=M + 0" "scan number=752" "retention time=4.58575" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.099966073756366" "computed normalized entropy=0.5772965866777772" "computed mass accuracy=1.5716805078534009" "computed mass error=7.498560000271937E-4" "SPLASH=splash10-03fr-0059400000-78aeeef95c1a4f5a60aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5" "computed InChI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1" "isotope=M + 0" "retention time=6.07055" "scan number=1010" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8136357492313504" "computed normalized entropy=0.5281428384073629" "computed mass accuracy=1.9915431436497664" "computed mass error=0.0012410560000262194" "SPLASH=splash10-014i-0019001000-4b6042f180ce240fb5c9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3" "computed InChI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3" "isotope=M + 0" "scan number=168" "retention time=1.32255" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8144655265453173" "computed normalized entropy=0.44878617814736277" "computed mass accuracy=1.1848098437423464" "computed mass error=3.7327600000480743E-4" "SPLASH=splash10-0gb9-0119000000-c7400490ff43a5625ae7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)C=2N=CC(O)=NC2N1" "computed InChI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" "isotope=M + 0" "retention time=6.410533" "scan number=986" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.447290659189165" "computed normalized entropy=0.5219997641842818" "computed mass accuracy=5.888696668100541" "computed mass error=-0.0010484000000019478" "SPLASH=splash10-004i-0900000000-e8be26bce856cd4e53a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=C(NC(=C(C(=O)OC(C)C)C1C2=CC=CC3=NON=C32)C)C" "computed InChI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3" "isotope=M + 0" "scan number=88" "retention time=0.9558333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6419875941600965" "computed normalized entropy=0.5795495766687722" "computed mass accuracy=1.4717986664926073" "computed mass error=-5.447719999551737E-4" "SPLASH=splash10-014l-6911000000-bc272f1eaea14b5da215" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5" "computed InChI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" "isotope=M + 0" "retention time=6.1412" "scan number=1022" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5843205590204867" "computed normalized entropy=0.4355417272479553" "computed mass accuracy=2.201356312473423" "computed mass error=0.0013057400001343922" "SPLASH=splash10-0019-0090010000-c1521408ae6b1f6a54ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3" "computed InChI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" "isotope=M + 0" "retention time=1.39245" "scan number=186" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9154595444826147" "computed normalized entropy=0.2245128480305825" "computed mass accuracy=0.834828149077146" "computed mass error=2.3795999999265405E-4" "SPLASH=splash10-000i-0090000000-785bd5dddde01e25ac71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(=O)C(C)C" "computed InChI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" "isotope=M + 0" "scan number=510" "retention time=3.171067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7120509098839074" "computed normalized entropy=0.6481366695316637" "computed mass accuracy=10.154095701437665" "computed mass error=-0.0011681159999881174" "SPLASH=splash10-014i-2900000000-ebdc8fe59d2de533568f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "computed InChI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" "isotope=M + 0" "retention time=6.1502" "scan number=991" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2328659378110305" "computed normalized entropy=0.10113239181455634" "computed mass accuracy=5.409034415590329" "computed mass error=-0.0010170840000114367" "SPLASH=splash10-0006-0900000000-03eddd964e96e6fa2e34" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "computed InChI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" "isotope=M + 0" "retention time=6.919083" "scan number=1221" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7837897597966212" "computed normalized entropy=0.8118377057110742" "computed mass accuracy=2.0100918933444696" "computed mass error=-4.16244000007282E-4" "SPLASH=splash10-0006-0900000000-8f647997a9d5d943abf5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC=C4NC=C(C4=C3)CCN)C" "computed InChI=InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3" "isotope=M + 0" "scan number=1026" "retention time=5.243767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4061790561472562" "computed normalized entropy=0.5071718877263924" "computed mass accuracy=0.8156752671357983" "computed mass error=-3.345320000676111E-4" "SPLASH=splash10-004i-0490100000-2308acbcaba12e56e9d0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC(C)(C)C)C=CC=1C=CC=CC1C2C(C(=O)OCC)=C(NC(=C2C(=O)OCC)C)C" "computed InChI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+" "isotope=M + 0" "scan number=85" "retention time=0.9335333" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1033902383529615" "computed normalized entropy=0.7932954980190141" "computed mass accuracy=0.6863938257437087" "computed mass error=-3.1177599998954975E-4" "SPLASH=splash10-0a5a-1958300000-aae5078cca72600e7308" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO" "computed InChI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" "isotope=M + 0" "scan number=1484" "retention time=8.867283" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.355927324145582" "computed normalized entropy=0.7148191551731029" "computed mass accuracy=0.33344145733686015" "computed mass error=1.1441200001627294E-4" "SPLASH=splash10-0abi-9400000000-887119a8e805abeeb788" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "retention time=8.7808" "scan number=1495" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.8562135695640465" "computed normalized entropy=0.8033569485085845" "computed mass accuracy=0.48218004154394384" "computed mass error=1.644760000090173E-4" "SPLASH=splash10-0229-9400000000-8efa15114088d60003b0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "scan number=1506" "retention time=8.8403" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7244366165623624" "computed normalized entropy=0.8090873965692839" "computed mass accuracy=0.48218004154394384" "computed mass error=1.644760000090173E-4" "SPLASH=splash10-00di-9400000000-45da2f0b1d18125842a6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)(OC2CO)CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1" "isotope=M + 0" "retention time=8.359933" "scan number=1490" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3440661296997507" "computed normalized entropy=0.7112203136866884" "computed mass accuracy=0.7753411517013181" "computed mass error=2.6447599998391524E-4" "SPLASH=splash10-0abi-9500000000-3973227a4c7aed58a7e1" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N=C1N=C(O)N(C=C1)C2OC(SC2)CO" "computed InChI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1" "isotope=M + 0" "retention time=3.400783" "scan number=610" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8567738475789188" "computed normalized entropy=0.32465147231334524" "computed mass accuracy=1.912838026327253" "computed mass error=-4.362120000109826E-4" "SPLASH=splash10-001i-0900000000-a878e4240776dbecbed0" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(OC)C3" "computed InChI=InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3" "isotope=M + 0" "retention time=1.480983" "scan number=208" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.1355729068171105" "computed normalized entropy=0.7076737877394677" "computed mass accuracy=1.0834013246673426" "computed mass error=3.5865599994622244E-4" "SPLASH=splash10-0ufr-0694000000-f9fd2c7d2590ea767dff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC=C(C=C1)C(C2=CC=C(C#N)C=C2)N3N=CN=C3" "computed InChI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" "isotope=M + 0" "retention time=0.9875166" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1609802990375158" "computed normalized entropy=0.4287144671708753" "computed mass accuracy=1.3001058101478593" "computed mass error=-3.6935200000698387E-4" "SPLASH=splash10-001i-0090000000-db9d41d5051fc83c18cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CC(C)C" "computed InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" "isotope=M + 0" "retention time=7.044667" "scan number=1147" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.32978007021690314" "computed normalized entropy=0.1694734314310465" "computed mass accuracy=8.091982015116352" "computed mass error=-0.0010526560000130303" "SPLASH=splash10-001i-0900000000-edb33eded6b2ff8f8193" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3" "computed InChI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1" "isotope=M + 0" "retention time=2.9487" "scan number=499" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6325808736541746" "computed normalized entropy=0.23969955732124887" "computed mass accuracy=1.2768773459756027" "computed mass error=-4.943399999888243E-4" "SPLASH=splash10-000i-1009000000-bbc399306dc37d6f6bf2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=S(=O)(N)C1=CC=C(OC)C(=C1)C(O)=NCC2N(CC)CCC2" "computed InChI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1" "isotope=M + 0" "scan number=765" "retention time=4.365383" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5126241282677835" "computed normalized entropy=0.46426620900138904" "computed mass accuracy=1.0325834018978886" "computed mass error=-3.512160000127551E-4" "SPLASH=splash10-0a4l-2904000000-f75202c2e49f406d0e2e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCCCCC=CCC=CCCCCC" "computed InChI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" "isotope=M + 0" "scan number=100" "retention time=1.064" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.534303607819401" "computed normalized entropy=0.2569457217767105" "computed mass accuracy=0.52191520267126" "computed mass error=1.457359999790242E-4" "SPLASH=splash10-004i-0090000000-afa644d5110e58d2a556" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCCCC1SSCC1" "computed InChI=InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1" "isotope=M + 0" "retention time=1.19935" "scan number=117" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6984505367929321" "computed normalized entropy=0.6835067775837114" "computed mass accuracy=3.6368726391038164" "computed mass error=-7.456879999949706E-4" "SPLASH=splash10-03k9-8900000000-c2eb5f092ef48920c6e3" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1" "computed InChI=InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" "isotope=M + 0" "retention time=1.301383" "scan number=150" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5041259142425694" "computed normalized entropy=0.5424987493375832" "computed mass accuracy=0.324872523315775" "computed mass error=-8.286400000656613E-5" "SPLASH=splash10-0670-0920000000-97f5dfd27567d44647e7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1C=CC=2N=C(O)C(O)N=C(C=3C=CC=CC3Cl)C2C1" "computed InChI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" "isotope=M + 0" "scan number=152" "retention time=1.3367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5779378591107533" "computed normalized entropy=0.5032501259592209" "computed mass accuracy=0.761994565031386" "computed mass error=2.4308000001838082E-4" "SPLASH=splash10-001i-0291000000-b415760d447469e6fdbf" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)CCCC" "computed InChI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" "isotope=M + 0" "scan number=149" "retention time=1.2782" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2828583824009714" "computed normalized entropy=0.7006724189293864" "computed mass accuracy=0.7385316460296395" "computed mass error=-3.1103599997095444E-4" "SPLASH=splash10-00b9-0900300000-51d598c6618bb56e85d5" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C" "computed InChI=InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)" "isotope=M + 0" "retention time=1.094217" "scan number=116" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4628778927703794" "computed normalized entropy=0.1862757672646857" "computed mass accuracy=2.1150483563128284" "computed mass error=-5.184359999930166E-4" "SPLASH=splash10-001i-9000000000-bb6eb881887ad5ddc13b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1N=C(O)C2=NC=CN=C2N1" "computed InChI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" "isotope=M + 0" "scan number=394" "retention time=2.577217" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.48877974152218334" "computed normalized entropy=0.21227434460918193" "computed mass accuracy=5.210037951278469" "computed mass error=-8.493680000185577E-4" "SPLASH=splash10-03di-0900000000-e749b8c537e69be71b71" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCCN" "computed InChI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" "isotope=M + 0" "scan number=1681" "retention time=9.546066" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2940041965876822" "computed normalized entropy=0.18267507824705875" "computed mass accuracy=5.869767480406702" "computed mass error=-8.516880000115634E-4" "SPLASH=splash10-0002-0900000000-81382a0751192d81d529" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C=CC(=N)O" "computed InChI=InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-" "isotope=M + 0" "retention time=3.296367" "scan number=551" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.2910004727040279" "computed normalized entropy=0.41982493886644523" "computed mass accuracy=10.235356542865405" "computed mass error=-0.0011670199999826991" "SPLASH=splash10-00di-9000000000-7282745614ae1bbf283a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)C=CC(=O)O" "computed InChI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" "isotope=M + 0" "scan number=222" "retention time=1.725233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.35820108630748015" "computed normalized entropy=0.16302433988870688" "computed mass accuracy=11.152880287687898" "computed mass error=-0.0012826079999967988" "SPLASH=splash10-00di-9000000000-8da98405a43f874eeb85" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(O)C(=O)O" "computed InChI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1" "isotope=M + 0" "retention time=9.398334" "scan number=1654" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0235480268502821" "computed normalized entropy=0.4922225541495286" "computed mass accuracy=7.1217840624572855" "computed mass error=-9.472920000348495E-4" "SPLASH=splash10-001i-1900000000-9008298e410dbb4e3d66" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(ON=C(O)C(N)C(C)C)C(=O)O" "computed InChI=InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1" "scan number=1557" "isotope=M + 0" "retention time=9.544167" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.1197462155616535" "computed normalized entropy=0.43655685142643014" "computed mass accuracy=1.4578790512703552" "computed mass error=-3.6023199999135613E-4" "SPLASH=splash10-001i-1900000000-f0ad10bc018207b50a40" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(=O)O" "computed InChI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)" "isotope=M + 0" "scan number=733" "retention time=4.420367" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.29892203538875833" "computed normalized entropy=0.18573070329670013" "computed mass accuracy=12.452214705645682" "computed mass error=-0.0012826079999967988" "SPLASH=splash10-0a4i-9000000000-7c930172d1b203b01d0b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" "isotope=M + 0" "retention time=8.638634" "scan number=1490" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6895575938083662" "computed normalized entropy=0.8071406138475433" "computed mass accuracy=0.7753411517013181" "computed mass error=2.6447599998391524E-4" "SPLASH=splash10-00di-9400000000-f7c50005fb29c27a9af4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" "retention time=8.757517" "scan number=1512" "isotope=M + 0" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7356048003615134" "computed normalized entropy=0.7893286958627196" "computed mass accuracy=1.0685020901384295" "computed mass error=3.644760000156566E-4" "SPLASH=splash10-00di-9510000000-ee7e3c3e04b2e441da29" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1" "isotope=M + 0" "retention time=9.552" "scan number=1626" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.7807822212539266" "computed normalized entropy=0.8097823479429203" "computed mass accuracy=1.6715391804020028" "computed mass error=8.410560000129408E-4" "SPLASH=splash10-0229-9710000000-f2428230abd80557a97c" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C=1C=CC=CC1" "computed InChI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1" "isotope=M + 0" "scan number=384" "retention time=2.568933" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.9884797547248585" "computed normalized entropy=0.551681055242714" "computed mass accuracy=6.409704506950114" "computed mass error=-9.68115999995689E-4" "SPLASH=splash10-0zfr-0900000000-f7237546ec6b1b5df5db" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC(O)C(O)C(O)C(O)CO" "computed InChI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" "isotope=M + 0" "retention time=7.7211" "scan number=1288" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.286717149570222" "computed normalized entropy=0.739788334866051" "computed mass accuracy=4.761493978312416" "computed mass error=-8.621679999976095E-4" "SPLASH=splash10-0kni-9600000000-4b1db32f11d1826d9a9e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1" "isotope=M + 0" "retention time=7.747817" "scan number=1288" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.764748808108161" "computed normalized entropy=0.5890876243138206" "computed mass accuracy=3.9770037653237242" "computed mass error=-7.121040000015455E-4" "SPLASH=splash10-0a4i-9100000000-77abad36a2f075fc37ff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "computed InChI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)" "isotope=M + 0" "retention time=1.2306" "scan number=133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2609097436735563" "computed normalized entropy=0.42823429271083596" "computed mass accuracy=0.4402679546014658" "computed mass error=-1.0175200000617224E-4" "SPLASH=splash10-014i-0290000000-428fa743bccf2a4f829d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O" "computed InChI=InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" "isotope=M + 0" "retention time=9.294567" "scan number=1603" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.6937277098682957" "computed normalized entropy=0.7076350259859328" "computed mass accuracy=1.2740538641327361" "computed mass error=6.410560000063015E-4" "SPLASH=splash10-0kmr-9802000000-1fe226ec7cc246f782b4" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "retention time=9.0542" "scan number=1541" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.2935985627062836" "computed normalized entropy=0.7935306440911745" "computed mass accuracy=1.0685020901384295" "computed mass error=3.644760000156566E-4" "SPLASH=splash10-0kmr-9520000000-0dfcb82e4b6b792c3cba" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" "computed InChI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1" "isotope=M + 0" "retention time=9.160566" "scan number=1560" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.3991944017394697" "computed normalized entropy=0.7200021470510892" "computed mass accuracy=1.0685020901384295" "computed mass error=3.644760000156566E-4" "SPLASH=splash10-0kmr-9510000000-b3b8a3316759aedde43d" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=C#CC1(O)CCC2C3CCC4=CC(OC)=CC=C4C3CCC21C" "computed InChI=InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1" "isotope=M + 0" "scan number=109" "retention time=1.076033" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.8122780729957672" "computed normalized entropy=0.3387462672829033" "computed mass accuracy=39.4731765756818" "computed mass error=-0.01220407199997453" "SPLASH=splash10-0a4i-1009000000-1569a85693e855a4b165" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1" "isotope=M + 0" "retention time=7.4203" "scan number=1265" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.4667427478833811" "computed normalized entropy=0.290003574712294" "computed mass accuracy=19845.93146351873" "computed mass error=3.0178715679999755" "SPLASH=splash10-0udi-9100000000-2736a269d4db4377c711" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.615384615384616"
"computed SMILES=O=C(O)C(N)CCSC" "computed InChI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "isotope=M + 0" "scan number=1544" "retention time=7.400133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0984390680087892" "computed normalized entropy=0.9998423277610242" "computed mass accuracy=6.57642249409116" "computed mass error=-9.735920000082388E-4" "SPLASH=splash10-05n0-9000000000-c4c25fca1107c4ce66c2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCS(=O)C" "computed InChI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" "isotope=M + 0" "retention time=8.514617" "scan number=1519" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.119024968234075" "computed normalized entropy=0.7479228391605478" "computed mass accuracy=5.414678811875437" "computed mass error=-8.882120000066607E-4" "SPLASH=splash10-0h00-9500000000-3931f3f3d1006c85d012" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC=3C(N=C2)=NC(=N)NC3N)C(=O)O" "computed InChI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" "isotope=M + 0" "retention time=7.669833" "scan number=1481" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.5625368986658037" "computed normalized entropy=0.4689198678815926" "computed mass accuracy=1.411861593291389" "computed mass error=-6.398039999453431E-4" "SPLASH=splash10-03di-0910000000-893faee3503c54af8bb6" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C(O)(C)C" "computed InChI=InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3" "isotope=M + 0" "scan number=79" "retention time=0.9764667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.0712248696078115" "computed normalized entropy=0.5978619831540938" "computed mass accuracy=95.84542631209479" "computed mass error=-0.011218179999985978" "SPLASH=splash10-014i-1900000000-4bf7eb7bfb3086d4c307" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=CC=C(O)C(OC)=C1" "computed InChI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" "isotope=M + 0" "scan number=114" "retention time=1.108667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4817036614418402" "computed normalized entropy=0.43564177410889804" "computed mass accuracy=3.495167080946247" "computed mass error=-6.32800000005318E-4" "SPLASH=splash10-014i-1900000000-fd446a5d71c81dd47167" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(OC)C(O)C(O)C1O" "computed InChI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1" "isotope=M + 0" "scan number=859" "retention time=5.2771" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.675477219681205" "computed normalized entropy=0.7252818241857814" "computed mass accuracy=2.3937685196315086" "computed mass error=-4.621679999843309E-4" "SPLASH=splash10-0zmu-9700000000-bbed73e316b4bac0f723" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C" "computed InChI=InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" "isotope=M + 0" "scan number=669" "retention time=4.123417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.31075957900668516" "computed normalized entropy=0.19308578268589124" "computed mass accuracy=17.163659268825572" "computed mass error=-0.001253431999998611" "SPLASH=splash10-00di-9000000000-d4d512c2cb27dc0b8920" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(OC)C1=CC(O)=C(O)C(O)=C1" "computed InChI=InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3" "isotope=M + 0" "retention time=1.469733" "scan number=209" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2498374218841037" "computed normalized entropy=0.3544270114072203" "computed mass accuracy=4.356443865989249" "computed mass error=-7.973559999925328E-4" "SPLASH=splash10-001i-0900000000-3a287518dbc49223f3c2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C(=O)O)C" "computed InChI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" "isotope=M + 0" "retention time=3.272267" "scan number=544" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5235370374860744" "computed normalized entropy=0.3252918509259431" "computed mass accuracy=9.679451572465776" "computed mass error=-0.0011326719999971147" "SPLASH=splash10-00di-9000000000-cc24e071fbe125153371" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(C(=O)O)C" "computed InChI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)" "retention time=2.808967" "isotope=M + 0" "scan number=438" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6423869744879436" "computed normalized entropy=0.33012160134927354" "computed mass accuracy=9.026190189127307" "computed mass error=-0.0011827360000040699" "SPLASH=splash10-000i-9100000000-f2a0fc43bebfbef93956" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCCN1CC(O)C(O)C(O)C1CO" "computed InChI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1" "isotope=M + 0" "scan number=1538" "retention time=8.1193" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=3.025300478290629" "computed normalized entropy=0.8894810088358275" "computed mass accuracy=3.8652787496076555" "computed mass error=-7.966440000188868E-4" "SPLASH=splash10-0abi-5920000000-e0f8c6b8dd901a8e436a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=N#CC1=CC(C=2C=CN=CC2)=C(N=C1O)C" "computed InChI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" "isotope=M + 0" "scan number=198" "retention time=1.599317" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.18436796141789244" "computed normalized entropy=0.07187976670243368" "computed mass accuracy=4.217276061354785" "computed mass error=-8.859080000149788E-4" "SPLASH=splash10-03di-0090000000-bbf7eca09af4aa0ca4b2" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(C)(C)CC1=C(SC(C)(C)C)C=2C=C(C=CC2N1CC3=CC=C(Cl)C=C3)C(C)C" "computed InChI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)" "isotope=M + 0" "retention time=0.9651833" "scan number=94" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0788607266634065" "computed normalized entropy=0.6458343967799774" "computed mass accuracy=0.8549865352519019" "computed mass error=-4.020079999804693E-4" "SPLASH=splash10-05fr-1076900000-013cc7572377bb97b10f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(O)C(O)C(O)C(O)C(=O)O" "computed InChI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-" "isotope=M + 0" "scan number=1779" "retention time=10.16122" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0661389097428318" "computed normalized entropy=0.641882142138065" "computed mass accuracy=1.393484188867654" "computed mass error=-2.9127999999900567E-4" "SPLASH=splash10-052r-9210000000-0627c7ed7de1a8dca4a7" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C" "computed InChI=InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1" "isotope=M + 0" "scan number=1370" "retention time=8.34915" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.05452918084779071" "computed normalized entropy=0.030433315288286744" "computed mass accuracy=1.7029038820016793" "computed mass error=-4.258839999806696E-4" "SPLASH=splash10-000i-9000000000-02778ad8f5b14bfc4e3f" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3" "computed InChI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" "isotope=M + 0" "retention time=2.778333" "scan number=448" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.8050652531155547" "computed normalized entropy=0.5417030220094883" "computed mass accuracy=0.6583593693540978" "computed mass error=2.0872000004601432E-4" "SPLASH=splash10-014i-0906000000-c322159a975ce057db55" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N)CCCNC(=N)N(C)C" "computed InChI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1" "isotope=M + 0" "scan number=1541" "retention time=8.9355" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.3004191787992139" "computed normalized entropy=0.523327175654731" "computed mass accuracy=2.9821547805663644" "computed mass error=-5.998160000046937E-4" "SPLASH=splash10-0a4i-0920000000-c73a7cdd5b48422e3fff" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=CN(C)C" "computed InChI=InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" "isotope=M + 0" "scan number=1240" "retention time=7.389417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.23273078511317702" "computed normalized entropy=0.3357595495449755" "computed mass accuracy=18.15336089599242" "computed mass error=-0.0013078439999958391" "SPLASH=splash10-00di-9000000000-a1d1859d5f3f605482aa" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=4.2857142857142865"
"computed SMILES=O=C(O)CN(C)C" "computed InChI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)" "isotope=M + 0" "retention time=7.599" "scan number=1340" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6701986945135641" "computed normalized entropy=0.3740450133087932" "computed mass accuracy=11.293215710284839" "computed mass error=-0.0011525279999915483" "SPLASH=splash10-0udi-2900000000-8729cab16c88f7686a9a" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CNC(=O)C=1OC=CC1" "computed InChI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)" "isotope=M + 0" "scan number=671" "retention time=4.095133" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7426557515556373" "computed normalized entropy=0.5817127808581625" "computed mass accuracy=5.544890087680295" "computed mass error=-9.317040000098586E-4" "SPLASH=splash10-014i-3900000000-b3fe0148cfee224747ce" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1=CC=C2C=3C=CC=CC3CC2=C1)C" "computed InChI=InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" "isotope=M + 0" "retention time=4.798833" "scan number=810" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.4618262682349688" "computed normalized entropy=0.4297975401593948" "computed mass accuracy=19.082670758751842" "computed mass error=-0.004238036000003831" "SPLASH=splash10-001i-0920000000-031c4ce87f04481777da" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)NC4CCCC4O)C(O)C1O" "computed InChI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11?,12-,15+/m0/s1" "isotope=M + 0" "scan number=611" "retention time=3.474067" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.7298827488380324" "computed normalized entropy=0.2576165859056289" "computed mass accuracy=0.8361409661235657" "computed mass error=-2.927720000229783E-4" "SPLASH=splash10-014i-0091000000-1a8d61b59682b442dd3b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)C" "computed InChI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1" "isotope=M + 0" "scan number=862" "retention time=5.104233" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.3024627078997621" "computed normalized entropy=0.1688076514143231" "computed mass accuracy=8.974623567337288" "computed mass error=-0.0011671480000075007" "SPLASH=splash10-000i-9000000000-d0f1b5029f0a5bc5798e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CC(N=C(O)C)C(=O)O" "computed InChI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" "isotope=M + 0" "scan number=1320" "retention time=7.724717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0449713470186297" "computed normalized entropy=0.7375675052759502" "computed mass accuracy=4.001307744725539" "computed mass error=-6.963880000228073E-4" "SPLASH=splash10-000i-9500000000-4e9baa9cfebbcca2c0fc" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N=C(O)C(N=C(O)C)CC(=O)O)C(=O)O" "computed InChI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1" "isotope=M + 0" "scan number=1300" "retention time=8.107034" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.065966107652868" "computed normalized entropy=0.6500727231000608" "computed mass accuracy=1.614977288292204" "computed mass error=-4.894719999697372E-4" "SPLASH=splash10-004j-4910000000-05560bdf096492fff3eb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CS" "computed InChI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" "isotope=M + 0" "retention time=5.373183" "scan number=903" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5725004042875856" "computed normalized entropy=0.35571450123337833" "computed mass accuracy=5.790247133059231" "computed mass error=-9.38148000017236E-4" "SPLASH=splash10-001i-9100000000-f6278e2275ebc5502c02" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C1N=C(N=C(O)C)C=CN1C2OC(CO)C(O)C2O" "computed InChI=InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1" "isotope=M + 0" "retention time=4.96635" "scan number=870" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.378428642017396" "computed normalized entropy=0.6447564013957977" "computed mass accuracy=0.3196182603737576" "computed mass error=9.08000000094944E-5" "SPLASH=splash10-0a4i-1940000000-0cf3c5d1a7e813760dc9" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1" "isotope=M + 0" "retention time=7.645067" "scan number=1306" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9761169387184068" "computed normalized entropy=0.6393043669042529" "computed mass accuracy=1.1868282060849211" "computed mass error=-2.6119999998286403E-4" "SPLASH=splash10-0pb9-9500000000-a57a292ec9d2ef1bba50" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CCC(N=C(O)C)C(=O)O" "computed InChI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1" "isotope=M + 0" "retention time=7.73125" "scan number=1368" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.1130799354553256" "computed normalized entropy=0.7053634111797549" "computed mass accuracy=2.9057955638748405" "computed mass error=-5.464519999804907E-4" "SPLASH=splash10-0ufr-1900000000-1b4a9686aef4afce39cb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)CN=C(O)C" "computed InChI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)" "isotope=M + 0" "scan number=1240" "retention time=7.389417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.5740758529587754" "computed normalized entropy=0.2950166292300154" "computed mass accuracy=9.62719611964692" "computed mass error=-0.0011170839999863347" "SPLASH=splash10-00di-9000000000-aab766d4a24983a74c90" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CN=CN1" "computed InChI=InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" "isotope=M + 0" "retention time=8.110333" "scan number=1366" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.7238167756620217" "computed normalized entropy=0.5662026839752988" "computed mass accuracy=2.8826728111864197" "computed mass error=-5.65211999969506E-4" "SPLASH=splash10-0ik9-0900000000-290e4f6b952c62992d5b" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC(C)C" "computed InChI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" "isotope=M + 0" "scan number=339" "retention time=2.306767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=0.6662720263161608" "computed normalized entropy=0.2893582644756068" "computed mass accuracy=5.330366014355016" "computed mass error=-9.173399999724552E-4" "SPLASH=splash10-001i-0900000000-bc86420323b826c043ae" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "computed InChI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1" "isotope=M + 0" "scan number=1242" "retention time=7.032983" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.856781726203643" "computed normalized entropy=0.6006975815509459" "computed mass accuracy=1.1868282060849211" "computed mass error=-2.6119999998286403E-4" "SPLASH=splash10-0pb9-9600000000-15fa320f5a1f91f65095" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CCSC" "computed InChI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)" "isotope=M + 0" "scan number=548" "retention time=3.342767" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.032958330671611" "computed normalized entropy=0.6576934355795949" "computed mass accuracy=3.8845673011255117" "computed mass error=-7.382760000211874E-4" "SPLASH=splash10-0007-0900000000-4b7178c39c975f3d01af" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1" "computed InChI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" "isotope=M + 0" "scan number=1594" "retention time=9.269934" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2649682688310566" "computed normalized entropy=0.392984488267065" "computed mass accuracy=0.9568742512503232" "computed mass error=2.948119999359733E-4" "SPLASH=splash10-000i-9100000000-45418191433ce2c03422" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "computed InChI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" "isotope=M + 0" "scan number=415" "retention time=2.72775" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.6907814178615483" "computed normalized entropy=0.6243537941702039" "computed mass accuracy=3.723167775741108" "computed mass error=-7.672759999763912E-4" "SPLASH=splash10-01q9-3900000000-e048136ebccef79b52f8" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CO" "computed InChI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1" "isotope=M + 0" "retention time=7.735667" "scan number=1312" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.9576360570284062" "computed normalized entropy=0.722895039475865" "computed mass accuracy=6.722370996882486" "computed mass error=-9.81768000002603E-4" "SPLASH=splash10-00di-9100000000-7967c228e28bc32e70dd" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "computed InChI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" "isotope=M + 0" "scan number=186" "retention time=1.503417" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=1.2908443897582313" "computed normalized entropy=0.43089444312286174" "computed mass accuracy=1.61995118329088" "computed mass error=-3.5168799999496514E-4" "SPLASH=splash10-066r-2690000000-7fcb7c74abea7630b93e" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
"computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "computed InChI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1" "isotope=M + 0" "scan number=476" "retention time=2.927517" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed spectral entropy=2.0455875403277783" "computed normalized entropy=0.6828338962016098" "computed mass accuracy=0.270542091910167" "computed mass error=-6.630799998674775E-5" "SPLASH=splash10-0uka-7290000000-8740c64a8fbbfe882ceb" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"