"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.1064624" "curatr spec id=spec318171" "scan number=3935" "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=1.1180183235488186" "computed normalized entropy=0.36722288845564555" "computed mass accuracy=0.8354345172949053" "computed mass error=3.4190692201718775E-4" "SPLASH=splash10-0a4i-0050900000-c5f95479f4085240cf79" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.1076563" "curatr spec id=spec318172" "scan number=3936" "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=1.0371771474760894" "computed normalized entropy=0.4504403119050208" "computed mass accuracy=1.1140436674403267" "computed mass error=4.7372531304290533E-4" "SPLASH=splash10-004i-2000900000-74d5cd292065a5a5422f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.2006161" "curatr spec id=spec318197" "scan number=3990" "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=0.962501579908268" "computed normalized entropy=0.43805334686140546" "computed mass accuracy=1.3080228404588847" "computed mass error=5.562112759776028E-4" "SPLASH=splash10-004i-0010900000-7ec54b8d457db219113f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.2097533" "curatr spec id=spec318199" "scan number=3995" "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=1.097390996982337" "computed normalized entropy=0.3663181141619327" "computed mass accuracy=1.2096843156099275" "computed mass error=4.950712320237471E-4" "SPLASH=splash10-0a4i-0050900000-501292d056b2de2119ae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.2165179" "curatr spec id=spec318201" "scan number=3998" "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=0.4174546698341592" "computed normalized entropy=0.1581832517048877" "computed mass accuracy=1.87682420113517" "computed mass error=7.58802690995708E-4" "SPLASH=splash10-00di-0090000000-a54032ac237eda91266a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.26683894" "pubchem=12131" "SMILES=CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC" "InChI=InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=130: Tricaproin (C6:0)" "retention time=7.2268636" "curatr spec id=spec318203" "scan number=4004" "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=0.41921728246980905" "computed normalized entropy=0.16344076394736207" "computed mass accuracy=2.518423135783209" "computed mass error=0.0010182027050973375" "SPLASH=splash10-00di-0090000000-47cef27185a70496f7c7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=13.915039" "curatr spec id=spec319756" "scan number=7698" "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=0.7715488215461621" "computed normalized entropy=0.430609596208005" "computed mass accuracy=2.7941890322399847" "computed mass error=0.0016581261349983833" "SPLASH=splash10-0006-1000090000-3d97fcfe684daef885ba" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=13.975349" "curatr spec id=spec319781" "scan number=7731" "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=0.48866138975549495" "computed normalized entropy=0.16311917926356312" "computed mass accuracy=2.5447504405959513" "computed mass error=0.00145684397500645" "SPLASH=splash10-001i-0009000000-a4e5432cd9c8ac472c61" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.030959" "curatr spec id=spec319799" "scan number=7764" "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=1.3843666020864458" "computed normalized entropy=0.5245685974879026" "computed mass accuracy=1.4890528605936282" "computed mass error=8.836317849727493E-4" "SPLASH=splash10-0006-1001090000-bb7c33f2b4c060f73975" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.05057" "curatr spec id=spec319804" "scan number=7775" "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=0.8068696651137769" "computed normalized entropy=0.3057416207140178" "computed mass accuracy=1.1786337039223602" "computed mass error=6.805955949857889E-4" "SPLASH=splash10-004i-0001190000-31631603b54c58cceeda" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.057384" "curatr spec id=spec319805" "scan number=7778" "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=0.5679245999197602" "computed normalized entropy=0.18957788882983262" "computed mass accuracy=2.0568841028274996" "computed mass error=0.0011775448400612731" "SPLASH=splash10-001i-0009000000-f1aafd32dffca41e9b59" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.067811" "curatr spec id=spec319807" "scan number=7784" "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=1.1544833079046313" "computed normalized entropy=0.3792001312258055" "computed mass accuracy=2.200422131091808" "computed mass error=0.0012597190550422965" "SPLASH=splash10-001i-0009000000-cb31ac9d371502bbfadb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.071422" "curatr spec id=spec319808" "scan number=7787" "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=0.8731569266542853" "computed normalized entropy=0.31492479200049645" "computed mass accuracy=1.0601790715805428" "computed mass error=6.12194541986355E-4" "SPLASH=splash10-004i-0001190000-249bda37f72ebfc93a2f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.114338" "curatr spec id=spec319819" "scan number=7812" "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=2.2522557495573485" "computed normalized entropy=0.9781422438676287" "computed mass accuracy=1.469283496809617" "computed mass error=8.719002579482549E-4" "SPLASH=splash10-000x-8750090000-6909438ef96dd4ecc315" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.12473" "curatr spec id=spec319822" "scan number=7818" "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=2.18348720094627" "computed normalized entropy=0.9937478505694651" "computed mass accuracy=1.2262206653992798" "computed mass error=7.276620590346283E-4" "SPLASH=splash10-0aor-9422020000-2c0027759355a398715d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=132: Tricaprin (C10:0)" "retention time=14.185879" "curatr spec id=spec319843" "scan number=7853" "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=1.9715116225811773" "computed normalized entropy=0.7280188608685125" "computed mass accuracy=1.4951981729550226" "computed mass error=8.633942919686888E-4" "SPLASH=splash10-00fr-9200050000-699422d0a0a2879407f5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.66079" "curatr spec id=spec315654" "scan number=5883" "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=0.4054007109328471" "computed normalized entropy=0.16906522796541482" "computed mass accuracy=2.5880167765295283" "computed mass error=0.0012639765920425816" "SPLASH=splash10-004i-0009000000-dec3f998309923529b63" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.661982" "curatr spec id=spec315655" "scan number=5884" "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=0.9022726567461521" "computed normalized entropy=0.2963593388462057" "computed mass accuracy=1.8067132051205566" "computed mass error=8.913434930377662E-4" "SPLASH=splash10-0006-0003900000-4f8e1b604c9c08660522" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.664367" "curatr spec id=spec315656" "scan number=5886" "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=0.6516361673281029" "computed normalized entropy=0.28300199167917917" "computed mass accuracy=2.761860494526501" "computed mass error=0.001406685435995314" "SPLASH=splash10-0a4i-0000090000-817ee0dc8f36e0611042" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.671132" "curatr spec id=spec315657" "scan number=5889" "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=0.4461732540616061" "computed normalized entropy=0.14654950429441976" "computed mass accuracy=2.7419651044729294" "computed mass error=0.0013391645190381496" "SPLASH=splash10-004i-0009000000-cae85c204c1c12b74db5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.673517" "curatr spec id=spec315658" "scan number=5891" "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=0.9070468654295489" "computed normalized entropy=0.3437010841904617" "computed mass accuracy=1.9422907708250305" "computed mass error=9.582309300526504E-4" "SPLASH=splash10-0006-0003900000-527a7fe4b40d16ad0f99" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.674711" "curatr spec id=spec315659" "scan number=5892" "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=0.5113011789535405" "computed normalized entropy=0.24588389175898448" "computed mass accuracy=2.7497455398701773" "computed mass error=0.0014005149660647476" "SPLASH=splash10-0a4i-0000090000-0fba16825a647e3536d9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.73786" "curatr spec id=spec315688" "scan number=5928" "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=1.6561094864419608" "computed normalized entropy=0.6456694677515852" "computed mass accuracy=3.066935960528443" "computed mass error=0.0015620685670114653" "SPLASH=splash10-0a4i-2100090000-c1bc8859f42dfe70cecc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.759394" "curatr spec id=spec315693" "scan number=5940" "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=0.9525349197937836" "computed normalized entropy=0.37136597532533056" "computed mass accuracy=2.4194007469169545" "computed mass error=0.0011936141430624048" "SPLASH=splash10-0006-0002900000-fc5581c54d5753dec2dd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=470.36073932" "pubchem=10850" "SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" "InChI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=112: Tricaprylin (C8:0)" "retention time=10.7772" "curatr spec id=spec315696" "scan number=5949" "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=0.3826058228745703" "computed normalized entropy=0.15397190993360346" "computed mass accuracy=3.01692948368592" "computed mass error=0.0014734564000491446" "SPLASH=splash10-004i-0009000000-1c5fdadb86636ebbb64b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=638.54854009" "pubchem=10851" "SMILES=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC" "InChI=InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=110: Glyceryl tridodecanoate" "retention time=16.337988" "curatr spec id=spec316203" "scan number=9012" "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=1.1126066166688078" "computed normalized entropy=0.40128801208208426" "computed mass accuracy=2.71388664157907" "computed mass error=0.0018386949369642025" "SPLASH=splash10-004i-0000009000-390a0e09371dea5cefb1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=638.54854009" "pubchem=10851" "SMILES=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC" "InChI=InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=110: Glyceryl tridodecanoate" "retention time=16.39021" "curatr spec id=spec316218" "scan number=9041" "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=0.5318846435585887" "computed normalized entropy=0.230994565706573" "computed mass accuracy=1.849328711788469" "computed mass error=0.0012529441529522956" "SPLASH=splash10-004i-0000009000-e1c97730ad2eb0ada7b4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=638.54854009" "pubchem=10851" "SMILES=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC" "InChI=InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=110: Glyceryl tridodecanoate" "retention time=16.400787" "curatr spec id=spec316221" "scan number=9047" "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=0.37709474390381303" "computed normalized entropy=0.18134423899177493" "computed mass accuracy=2.0978262210372054" "computed mass error=0.001421304786958899" "SPLASH=splash10-004i-0000009000-f68ea40cc16387db8551" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.703738" "curatr spec id=spec316281" "scan number=10304" "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=0.757621480777185" "computed normalized entropy=0.2082758861261371" "computed mass accuracy=2.692813362789914" "computed mass error=0.002220958099087511" "SPLASH=splash10-0udi-0000090000-77fbef47f4ac93af98b6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.707848" "curatr spec id=spec316282" "scan number=10307" "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=0.5902442537151334" "computed normalized entropy=0.21795912552688157" "computed mass accuracy=1.732561495798561" "computed mass error=0.001437553046002904" "SPLASH=splash10-004i-0000010090-6319c30f197f822dce86" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.714798" "curatr spec id=spec316283" "scan number=10310" "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=0.7421053881150896" "computed normalized entropy=0.20401039467637236" "computed mass accuracy=2.691305690238063" "computed mass error=0.0022197146090547903" "SPLASH=splash10-0udi-0000090000-1c4679a56308c2ebbbab" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.71755" "curatr spec id=spec316284" "scan number=10312" "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=0.543962102763747" "computed normalized entropy=0.21890645381393103" "computed mass accuracy=1.817056455991453" "computed mass error=0.0015076609229254245" "SPLASH=splash10-004i-0000010090-b1ace501df8b60a6091f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.720283" "curatr spec id=spec316285" "scan number=10314" "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=0.6945815213782369" "computed normalized entropy=0.31611767342430924" "computed mass accuracy=2.49890044975047" "computed mass error=0.002113324139031647" "SPLASH=splash10-0002-0000000090-09ff068064f4bec2c72f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.782668" "curatr spec id=spec316291" "scan number=10347" "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=0.8985444022616834" "computed normalized entropy=0.2791485136890843" "computed mass accuracy=1.8112985782157127" "computed mass error=0.0014939077310600624" "SPLASH=splash10-0udi-0000090000-cd7010347a2ef5e44bad" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=806.73634086" "pubchem=11147" "SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" "InChI=InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=113: Tripalmitin" "retention time=18.793754" "curatr spec id=spec316292" "scan number=10353" "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=1.0295964231854833" "computed normalized entropy=0.3123930173260374" "computed mass accuracy=1.6829771077665068" "computed mass error=0.0013880716410312743" "SPLASH=splash10-0udi-0000090000-1acde39e71e910acfa73" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.672955" "curatr spec id=spec316248" "scan number=9744" "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=0.635165701167104" "computed normalized entropy=0.21571705362592267" "computed mass accuracy=2.3913680899531453" "computed mass error=0.0017830840189390074" "SPLASH=splash10-0002-0000010900-72e7c301571393b9eafe" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.68262" "curatr spec id=spec316251" "scan number=9749" "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=0.7457580516684694" "computed normalized entropy=0.3001151176975174" "computed mass accuracy=1.633693600420843" "computed mass error=0.0012442322249626159" "SPLASH=splash10-03di-0000000900-0430b5271b68df698016" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.700443" "curatr spec id=spec316255" "scan number=9758" "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=0.6201174739014597" "computed normalized entropy=0.17304707594726018" "computed mass accuracy=3.165698470301832" "computed mass error=0.0023447651370815947" "SPLASH=splash10-0002-0000900000-ae5acd4d54f2dab2d7bf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.703017" "curatr spec id=spec316256" "scan number=9760" "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=0.5855729917117398" "computed normalized entropy=0.21623417153544802" "computed mass accuracy=1.8543033901647643" "computed mass error=0.0013826298759340716" "SPLASH=splash10-0002-0000010900-4383e0db9b94fca6be3e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.711324" "curatr spec id=spec316258" "scan number=9764" "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=0.6102936336392462" "computed normalized entropy=0.17609351974748927" "computed mass accuracy=2.838062459747829" "computed mass error=0.0021020914640530464" "SPLASH=splash10-0002-0000900000-c2933d7b990b981adc21" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.713876" "curatr spec id=spec316259" "scan number=9766" "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=0.5748035243338878" "computed normalized entropy=0.21225733706854313" "computed mass accuracy=2.10453291466506" "computed mass error=0.001569209669924021" "SPLASH=splash10-0002-0000010900-35f903cedc09b266380b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.715234" "curatr spec id=spec316260" "scan number=9767" "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=0.7172906153575488" "computed normalized entropy=0.25317211528116973" "computed mass accuracy=1.6154432897988382" "computed mass error=0.00123033264105743" "SPLASH=splash10-03di-0000000900-d845be91ea742bceea3b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.747899" "curatr spec id=spec316269" "scan number=9785" "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=1.2367261242349763" "computed normalized entropy=0.44605466159290713" "computed mass accuracy=2.022767946969731" "computed mass error=0.0015405545090061423" "SPLASH=splash10-03di-1100000900-495bfedfe26eefec9ce2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=722.64244047" "pubchem=11148" "SMILES=CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" "InChI=InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=111: Glyceryl trimyristate" "retention time=17.8044" "curatr spec id=spec316275" "scan number=9816" "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=0.9859386680044259" "computed normalized entropy=0.3189663949562504" "computed mass accuracy=2.184050194090044" "computed mass error=0.0016176776700831397" "SPLASH=splash10-0002-0000900000-05ae20efe9a89aadcde8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=13.986567" "curatr spec id=spec316134" "scan number=7716" "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=0.7914625076860811" "computed normalized entropy=0.343727799721375" "computed mass accuracy=1.7557031602577133" "computed mass error=0.0010418673319918526" "SPLASH=splash10-0006-0000090000-1e48e9d96676b90e0a13" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=13.993348" "curatr spec id=spec316135" "scan number=7719" "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=0.47286703210026637" "computed normalized entropy=0.1578468931535327" "computed mass accuracy=2.5448360716062997" "computed mass error=0.0014568929980214307" "SPLASH=splash10-001i-0009000000-abe8fcc257f08d7c45dc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=14.057083" "curatr spec id=spec316153" "scan number=7755" "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=0.4702586614513432" "computed normalized entropy=0.16598067435969707" "computed mass accuracy=2.896599578247558" "computed mass error=0.0016582746429776307" "SPLASH=splash10-001i-0009000000-86e30117d971acea404e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=14.058291" "curatr spec id=spec316154" "scan number=7756" "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=0.823982639158743" "computed normalized entropy=0.26279194998118344" "computed mass accuracy=1.753752253846148" "computed mass error=0.0010126952429345693" "SPLASH=splash10-004i-0000190000-8146049f131f8c9f1131" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=14.059501" "curatr spec id=spec316155" "scan number=7757" "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=0.9668639164709673" "computed normalized entropy=0.34872244437678634" "computed mass accuracy=1.6462538223607521" "computed mass error=9.769179259819794E-4" "SPLASH=splash10-0006-1000090000-6ee5eb24f9ebd83e65db" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=14.067474" "curatr spec id=spec316156" "scan number=7761" "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=0.4876542523366476" "computed normalized entropy=0.15552707763236606" "computed mass accuracy=2.7426886772840238" "computed mass error=0.0015701619309993475" "SPLASH=splash10-001i-0009000000-7e9452e7d4db7dd58ee6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=14.068685" "curatr spec id=spec316157" "scan number=7762" "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=0.799983106334366" "computed normalized entropy=0.30313214395042853" "computed mass accuracy=1.8324458090822997" "computed mass error=0.0010581365160078349" "SPLASH=splash10-004i-0000190000-42fabe12602e1c4d870d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=554.4546397" "pubchem=69310" "SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC" "dataset=Lipid_108_113_pos5.mzML" "standard=109: Tricaprin (C10:0)" "retention time=14.069893" "curatr spec id=spec316158" "scan number=7763" "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=0.7270737041524219" "computed normalized entropy=0.3309055030842052" "computed mass accuracy=1.7351004881584176" "computed mass error=0.0010296412970092206" "SPLASH=splash10-0006-1000090000-218ff71fbbde82540045" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_88_89_pos_160402043525.mzML" "standard=89: D-Sphingosine" "retention time=1.6925391" "curatr spec id=spec331555" "scan number=726" "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=2.8366786430642015" "computed normalized entropy=0.7367714011286942" "computed mass accuracy=2.321893346693281" "computed mass error=6.972422880267004E-4" "SPLASH=splash10-0a4i-9000000000-047aeb8e6205b64a1bda" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_88_89_pos_160402043525.mzML" "standard=89: D-Sphingosine" "retention time=1.7524801" "curatr spec id=spec331565" "scan number=752" "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=30.0" "author=Prasad Phapale" "computed spectral entropy=2.8578553282026062" "computed normalized entropy=0.7552093326896778" "computed mass accuracy=2.3594231154912064" "computed mass error=7.085121440013609E-4" "SPLASH=splash10-0aor-9000000000-99275e62e4961545f9dd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_88_89_pos_160402043525.mzML" "standard=89: D-Sphingosine" "retention time=1.7850156" "curatr spec id=spec331570" "scan number=767" "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=30.0" "author=Prasad Phapale" "computed spectral entropy=2.8546381818046824" "computed normalized entropy=0.754359178043862" "computed mass accuracy=2.4590659047460064" "computed mass error=7.384339920122329E-4" "SPLASH=splash10-0aor-9000000000-da7727c76b64819d7247" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=897.71865616" "pubchem=24779126" "SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/b22-20-,23-21-/t50-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_86_87_pos_160402041449.mzML" "standard=87: 1,2-Dierucoyl-sn-glycero-3-phosphocholine" "retention time=18.251035" "curatr spec id=spec339300" "scan number=6775" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=1.5200896912829756" "computed normalized entropy=0.4848006682839704" "computed mass accuracy=2.5092676236533302" "computed mass error=0.0022551495419520506" "SPLASH=splash10-002r-8900000000-7e389036244f48378aaf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=897.71865616" "pubchem=24779126" "SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/b22-20-,23-21-/t50-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_86_87_pos_160402041449.mzML" "standard=87: 1,2-Dierucoyl-sn-glycero-3-phosphocholine" "retention time=18.268201" "curatr spec id=spec339303" "scan number=6781" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=1.5233170574734864" "computed normalized entropy=0.49281660813763734" "computed mass accuracy=4.2038523288069225" "computed mass error=0.0037781269840024834" "SPLASH=splash10-002r-8900000000-69194839e7805f725231" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=897.71865616" "pubchem=24779126" "SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/b22-20-,23-21-/t50-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_86_87_pos_160402041449.mzML" "standard=87: 1,2-Dierucoyl-sn-glycero-3-phosphocholine" "retention time=18.336865" "curatr spec id=spec339315" "scan number=6805" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=1.532054001031362" "computed normalized entropy=0.4759593362363064" "computed mass accuracy=1.905697436260683" "computed mass error=0.0017127029680068517" "SPLASH=splash10-002r-9800000000-cf31c2ce08477497f890" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.33921603" "pubchem=91477" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" "InChI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_82_83_pos.mzML" "standard=82: 4-Cholesten-3-one" "retention time=11.666864" "curatr spec id=spec332171" "scan number=4259" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=2.73594421143093" "computed normalized entropy=0.6110650873045341" "computed mass accuracy=2.2608254401143184" "computed mass error=8.712031220738936E-4" "SPLASH=splash10-0a4j-7900000000-516a8909d552fb713dd8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.33921603" "pubchem=91477" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" "InChI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_82_83_pos.mzML" "standard=82: 4-Cholesten-3-one" "retention time=11.727895" "curatr spec id=spec332185" "scan number=4287" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=2.692297302744719" "computed normalized entropy=0.6161641913690831" "computed mass accuracy=1.8199564620691906" "computed mass error=-7.013125619437233E-4" "SPLASH=splash10-0a4j-7900000000-3dc2c880c16130c9ace8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.33921603" "pubchem=91477" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" "InChI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_82_83_pos.mzML" "standard=82: 4-Cholesten-3-one" "retention time=11.783788" "curatr spec id=spec332196" "scan number=4311" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=2.6908303411254253" "computed normalized entropy=0.612324832172509" "computed mass accuracy=1.8103533976901338" "computed mass error=6.976145940598144E-4" "SPLASH=splash10-0a4j-7900000000-f2bb5106073bc3027d8d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.33921603" "pubchem=91477" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" "InChI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_82_83_pos_160402033335.mzML" "standard=82: 4-Cholesten-3-one" "retention time=11.985402" "curatr spec id=spec340288" "scan number=3497" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=2.5377354969606647" "computed normalized entropy=0.6249898078532958" "computed mass accuracy=1.64388579843441" "computed mass error=6.334666670682054E-4" "SPLASH=splash10-0a4j-9800000000-727e176067a702558488" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.33921603" "pubchem=91477" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" "InChI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_82_83_pos_160402033335.mzML" "standard=82: 4-Cholesten-3-one" "retention time=11.996646" "curatr spec id=spec340290" "scan number=3501" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=2.520028938761392" "computed normalized entropy=0.6317470587358959" "computed mass accuracy=1.9366380341856801" "computed mass error=7.462781180720413E-4" "SPLASH=splash10-0a4j-9800000000-e8c09a3859205f884999" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.33921603" "pubchem=91477" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" "InChI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_82_83_pos_160402033335.mzML" "standard=82: 4-Cholesten-3-one" "retention time=12.041623" "curatr spec id=spec340298" "scan number=3517" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=2.5129653140879458" "computed normalized entropy=0.6391344756422311" "computed mass accuracy=1.9389569121791521" "computed mass error=7.471716930353978E-4" "SPLASH=splash10-0a4j-9800000000-45d2c095ed076412182e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.747985" "curatr spec id=spec320974" "scan number=10358" "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=0.7073123684062618" "computed normalized entropy=0.18923886823659797" "computed mass accuracy=4.278098594306539" "computed mass error=0.0038623571500693288" "SPLASH=splash10-0udi-0000009000-1d214bc2ed5e63da6f61" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.758476" "curatr spec id=spec320977" "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=0.6934790796626672" "computed normalized entropy=0.19064265400515756" "computed mass accuracy=2.782738136982263" "computed mass error=0.002512310605084167" "SPLASH=splash10-0udi-0000009000-a8c5d14a5bc4089cc613" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.781916" "curatr spec id=spec320985" "scan number=10378" "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=0.6418847765070116" "computed normalized entropy=0.20471566276412348" "computed mass accuracy=2.8122738418033886" "computed mass error=0.00255291206099173" "SPLASH=splash10-0a4i-0000001009-81b564aa701659ceb821" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.792407" "curatr spec id=spec320989" "scan number=10384" "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=0.5598699337200149" "computed normalized entropy=0.1976095216742372" "computed mass accuracy=2.878543457981116" "computed mass error=0.002613070139091178" "SPLASH=splash10-0a4i-0000001009-2a34514358ed468bc382" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.793634" "curatr spec id=spec320990" "scan number=10385" "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=0.3445729849571041" "computed normalized entropy=0.12724025013157386" "computed mass accuracy=1.221524044697438" "computed mass error=0.0011283798770591602" "SPLASH=splash10-00di-0000000009-c85ed028d607f81532e5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.886088" "curatr spec id=spec321025" "scan number=10436" "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=0.7036308799760829" "computed normalized entropy=0.19206197354954588" "computed mass accuracy=3.4396348877769407" "computed mass error=0.003105371924107203" "SPLASH=splash10-0udi-0000009000-2c67508cbb2f9a5cb9d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=884.78329105" "pubchem=5497163" "SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC" "InChI=InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC" "dataset=Lipid_124_132_pos3.mzML" "standard=126: Glyceryl trioleate" "retention time=18.88869" "curatr spec id=spec321026" "scan number=10438" "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=0.42572943905926597" "computed normalized entropy=0.16131875358741524" "computed mass accuracy=1.8254498890239375" "computed mass error=0.00168625593107663" "SPLASH=splash10-00di-0000000009-ec1d32321551feee7dec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=STD_MIX_80_98_NEG.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=21.81347" "curatr spec id=spec2727" "scan number=12812" "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=1.11900732478998" "computed normalized entropy=0.35210458492059804" "computed mass accuracy=1.8397785977842354" "computed mass error=-0.0015723904330116056" "SPLASH=splash10-000i-0009000000-8567e40d2a1751309449" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=STD_MIX_80_98_NEG.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=21.978046" "curatr spec id=spec2731" "scan number=12909" "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=0.8012021465891151" "computed normalized entropy=0.25552659051922144" "computed mass accuracy=0.7705215996324543" "computed mass error=-6.585368960259075E-4" "SPLASH=splash10-000i-0009000000-14806f9d04f831770dda" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_86_87_pos_160402041449.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=16.861049" "curatr spec id=spec339097" "scan number=6162" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=2.5652417386914355" "computed normalized entropy=0.7104126431976807" "computed mass accuracy=3.117631761307941" "computed mass error=0.00267081792890167" "SPLASH=splash10-0159-9000000000-48518432e62cc75b55b2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_86_87_pos_160402041449.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=16.932036" "curatr spec id=spec339107" "scan number=6192" "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=60.0" "author=Prasad Phapale" "computed spectral entropy=2.602014268671597" "computed normalized entropy=0.7006769282872198" "computed mass accuracy=3.897480279525179" "computed mass error=0.003338902449968373" "SPLASH=splash10-0159-9000000000-b1b0f298531c90f00767" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=20.133114" "curatr spec id=spec346024" "scan number=11294" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.6192319615610019" "computed normalized entropy=0.1923752251568626" "computed mass accuracy=1.6686682139571947" "computed mass error=0.001426153747047465" "SPLASH=splash10-000i-0009000000-8be4361f906650584c52" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=20.144073" "curatr spec id=spec346025" "scan number=11300" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.6297851823276055" "computed normalized entropy=0.20374523864703462" "computed mass accuracy=1.8912480829873268" "computed mass error=0.0016163855210606926" "SPLASH=splash10-000i-0009000000-adb1fd9aa9ce917794af" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=855.67170597" "pubchem=71311796" "SMILES=CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC" "InChI=InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=86: 1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine" "retention time=20.283138" "curatr spec id=spec346038" "scan number=11378" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.6849849480697103" "computed normalized entropy=0.21846155690219535" "computed mass accuracy=1.725035262630303" "computed mass error=0.0014743288220415707" "SPLASH=splash10-000i-0009000000-75cfe9d42ab6c6672a9a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_48_AMP_170117103134.mzML" "standard=48: Adenosine monophosphate" "retention time=5.9682129" "curatr spec id=spec365472" "scan number=2407" "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=1.3870319828227966" "computed normalized entropy=0.4798801327315713" "computed mass accuracy=0.9215157941090387" "computed mass error=3.1889618696823163E-4" "SPLASH=splash10-004j-9101000000-bf3651ed31db3bbdf8d7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_48_AMP_170117103134.mzML" "standard=48: Adenosine monophosphate" "retention time=7.5175329" "curatr spec id=spec365483" "scan number=3109" "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=1.4349985991896006" "computed normalized entropy=0.4964754430876751" "computed mass accuracy=0.20610611068837595" "computed mass error=-7.132420205380186E-5" "SPLASH=splash10-004j-9101000000-f0d700f2dc6cc4953e3f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_ADP_phos_mix_170117112458.mzML" "standard=48: Adenosine monophosphate" "retention time=5.9369192" "curatr spec id=spec365562" "scan number=2258" "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=1.4089248148160687" "computed normalized entropy=0.53387427359203" "computed mass accuracy=0.8590219132575548" "computed mass error=2.9726977800237364E-4" "SPLASH=splash10-004j-9101000000-5ae381e68a9342cc4ac9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_ADP_phos_mix_170117112458.mzML" "standard=48: Adenosine monophosphate" "retention time=7.3114497" "curatr spec id=spec365576" "scan number=2865" "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=1.4210445937945027" "computed normalized entropy=0.48261981445334456" "computed mass accuracy=0.5805577215928146" "computed mass error=-2.009052550420165E-4" "SPLASH=splash10-004j-9101000000-f73f242d956e1e028195" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=48: Adenosine monophosphate" "retention time=5.9455154" "curatr spec id=spec393971" "scan number=4316" "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=1.4749431754667044" "computed normalized entropy=0.5446513417167762" "computed mass accuracy=1.3151109257004407" "computed mass error=-4.551011760440815E-4" "SPLASH=splash10-004j-9101000000-dd5adad27dc63c512d5d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=48: Adenosine monophosphate" "retention time=5.9700591" "curatr spec id=spec393977" "scan number=4334" "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=1.4437019176511392" "computed normalized entropy=0.5470521240482535" "computed mass accuracy=1.41134348400195" "computed mass error=-4.884029210074914E-4" "SPLASH=splash10-004j-9101000000-4a9d59e19f544bb9bd40" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=48: Adenosine monophosphate" "retention time=6.0027842" "curatr spec id=spec393985" "scan number=4358" "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=1.4415808648957604" "computed normalized entropy=0.5199403912063841" "computed mass accuracy=1.170679475513946" "computed mass error=-4.0511995803171885E-4" "SPLASH=splash10-004j-9101000000-7d0ba7d45b3c08b05aa2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=809.12577493" "pubchem=444493" "SMILES=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O" "InChI=InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" "computed SMILES=O=C(SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C" "dataset=Acetyl_CoA_NAD_mix.mzML" "standard=74: Acetyl coA" "retention time=1.7296886" "curatr spec id=spec391955" "scan number=944" "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=2.3910368511735953" "computed normalized entropy=0.6143749371815495" "computed mass accuracy=2.0896862622840553" "computed mass error=-0.0016887105939531466" "SPLASH=splash10-0a4i-1101900080-d8ab20dbbc8d42c707b1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=809.12577493" "pubchem=444493" "SMILES=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O" "InChI=InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" "computed SMILES=O=C(SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C" "dataset=Acetyl_CoA_NAD_mix.mzML" "standard=74: Acetyl coA" "retention time=1.8999533" "curatr spec id=spec391956" "scan number=1039" "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=2.3640232140800768" "computed normalized entropy=0.6365901002099258" "computed mass accuracy=2.2710276031738363" "computed mass error=-0.0018352552468741123" "SPLASH=splash10-0a4i-1101900080-30be9831ba607c9f2b95" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=809.12577493" "pubchem=444493" "SMILES=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O" "InChI=InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" "computed SMILES=O=C(SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C" "dataset=Acetyl_CoA_NAD_mix.mzML" "standard=74: Acetyl coA" "retention time=5.4925754" "curatr spec id=spec391980" "scan number=2962" "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=2.3769648982753244" "computed normalized entropy=0.6015738505567813" "computed mass accuracy=2.1272494501690162" "computed mass error=-0.0017190659729067193" "SPLASH=splash10-0a4i-1101900080-a8bb5f8d7122d2542a52" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=809.12577493" "pubchem=444493" "SMILES=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O" "InChI=InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" "computed SMILES=O=C(SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C" "dataset=Acetyl_CoA_NAD_mix.mzML" "standard=74: Acetyl coA" "retention time=6.1763468" "curatr spec id=spec391985" "scan number=3332" "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=2.335406444950061" "computed normalized entropy=0.6171483648751273" "computed mass accuracy=2.116461807122287" "computed mass error=-0.001710348316009913" "SPLASH=splash10-0a4i-1101900080-cdddb5e45a961bb50f99" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=506.99574657" "pubchem=5957" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_ADP_phos_mix_170117112458.mzML" "standard=49: Adenosine triphosphate" "retention time=6.50398" "curatr spec id=spec365637" "scan number=2512" "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=1.947639725992981" "computed normalized entropy=0.6050683008477746" "computed mass accuracy=1.0344338636871908" "computed mass error=-5.234110660126134E-4" "SPLASH=splash10-0a4i-1910300000-f869a2dd5f2ab8e8e605" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_50_ATP3_170117110711.mzML" "standard=50: Adenosine diphosphate" "retention time=6.795733" "curatr spec id=spec365532" "scan number=2658" "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=1.9358414330264502" "computed normalized entropy=0.617395950913211" "computed mass accuracy=0.037978196151610175" "computed mass error=1.6179552972062083E-5" "SPLASH=splash10-057i-4911100000-787c7c40a7220e9a1cbf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_50_ATP3_170117110711.mzML" "standard=50: Adenosine diphosphate" "retention time=7.9996902" "curatr spec id=spec365539" "scan number=3170" "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=2.028048702015749" "computed normalized entropy=0.6661303187938553" "computed mass accuracy=0.4586677142285489" "computed mass error=-1.95402511053544E-4" "SPLASH=splash10-057i-4911100000-f8c88ddaf52d25b7d430" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_ADP_phos_mix_170117112458.mzML" "standard=50: Adenosine diphosphate" "retention time=6.8726345" "curatr spec id=spec365571" "scan number=2679" "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=1.9615824285929087" "computed normalized entropy=0.6172275654557264" "computed mass accuracy=0.26220930123421643" "computed mass error=-1.117069380711655E-4" "SPLASH=splash10-057i-4911100000-719e91e3b4ae85133d54" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_ADP_phos_mix_170117112458.mzML" "standard=50: Adenosine diphosphate" "retention time=8.0912086" "curatr spec id=spec365585" "scan number=3200" "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=2.048298908040347" "computed normalized entropy=0.6626563494186039" "computed mass accuracy=0.32613339230417465" "computed mass error=-1.389400000562091E-4" "SPLASH=splash10-057i-5911200000-eb1d63d6fb888fe9f40f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=50: Adenosine diphosphate" "retention time=6.0797987" "curatr spec id=spec394025" "scan number=4415" "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=1.972039521924443" "computed normalized entropy=0.6582829645136852" "computed mass accuracy=1.4456364825667347" "computed mass error=-6.158722561053764E-4" "SPLASH=splash10-057i-4911200000-008ccd01ea507f75965e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=50: Adenosine diphosphate" "retention time=6.1019008" "curatr spec id=spec394038" "scan number=4431" "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=1.9903096680374408" "computed normalized entropy=0.6038859776607726" "computed mass accuracy=1.245671211834012" "computed mass error=-5.306828530251551E-4" "SPLASH=splash10-057i-4911200000-8231879f8f210b1fe6db" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=50: Adenosine diphosphate" "retention time=6.1182217" "curatr spec id=spec394047" "scan number=4443" "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=1.9833074103096398" "computed normalized entropy=0.6735773518631746" "computed mass accuracy=1.116590908470996" "computed mass error=-4.756919159945028E-4" "SPLASH=splash10-057i-4911200000-db808bf6966061d06d40" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=50: Adenosine diphosphate" "retention time=6.1508342" "curatr spec id=spec394067" "scan number=4467" "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=1.9931970734638642" "computed normalized entropy=0.6546829968362133" "computed mass accuracy=1.2149101785251808" "computed mass error=-5.175780040644895E-4" "SPLASH=splash10-057i-4911200000-7572a18e17cc91bf91cd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML" "standard=30: Arabinose" "retention time=4.0382238" "curatr spec id=spec393471" "scan number=2837" "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=2.4383335792615215" "computed normalized entropy=0.8436055232688575" "computed mass accuracy=7.370737182385598" "computed mass error=-0.0010985674609855778" "SPLASH=splash10-0002-5900000000-70171a628c29e88d81e7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML" "standard=30: Arabinose" "retention time=6.3635759" "curatr spec id=spec393585" "scan number=4473" "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=2.5744356041771943" "computed normalized entropy=0.8328697010874615" "computed mass accuracy=8.394520175119395" "computed mass error=-0.00125115535198006" "SPLASH=splash10-0002-9700000000-4c6bb8abfe8e56ef3b7c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML" "standard=30: Arabinose" "retention time=7.6495417" "curatr spec id=spec393664" "scan number=5382" "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=2.1254587242818714" "computed normalized entropy=0.687618742334849" "computed mass accuracy=8.906412454242455" "computed mass error=-0.0013274492969799212" "SPLASH=splash10-00ba-9700000000-7d5dff46809a3082c478" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=14.838332" "curatr spec id=spec326378" "scan number=8186" "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=0.4685210015936654" "computed normalized entropy=0.13775178239279384" "computed mass accuracy=3.8706626746625092" "computed mass error=0.002943979679912445" "SPLASH=splash10-001i-0900000000-471842fe800e582c49ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=14.869863" "curatr spec id=spec326385" "scan number=8204" "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=0.4466478361971433" "computed normalized entropy=0.13875895203737215" "computed mass accuracy=3.056143861576643" "computed mass error=0.0023244645310569467" "SPLASH=splash10-001i-0900000000-937458087622930ba152" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=14.953954" "curatr spec id=spec326405" "scan number=8252" "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=0.4625180479912204" "computed normalized entropy=0.13735592931051688" "computed mass accuracy=3.3679447847933357" "computed mass error=0.0025616171850515457" "SPLASH=splash10-001i-0900000000-32cab1d327b06cadb842" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.04131" "curatr spec id=spec326428" "scan number=8302" "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=1.8121190250080388" "computed normalized entropy=0.52770115818755" "computed mass accuracy=1.0645518316967257" "computed mass error=-8.330822711286601E-4" "SPLASH=splash10-007k-1200030900-4cb51775800dc154323f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.063639" "curatr spec id=spec326435" "scan number=8315" "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=1.5624010156798513" "computed normalized entropy=0.46399279854366915" "computed mass accuracy=0.23301440123550063" "computed mass error=-1.8607150104799075E-4" "SPLASH=splash10-01pa-1400000900-3ba8bc50ebfa1d8d83c6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.074232" "curatr spec id=spec326438" "scan number=8321" "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=1.5247852291345716" "computed normalized entropy=0.5275394851783454" "computed mass accuracy=0.001143030835718608" "computed mass error=9.1275694558135E-7" "SPLASH=splash10-01pa-1400000900-3043c69b3a46cf9404bc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.104924" "curatr spec id=spec326446" "scan number=8338" "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=1.82815882883562" "computed normalized entropy=0.5323720561474001" "computed mass accuracy=0.4299554533374203" "computed mass error=3.3646910389961704E-4" "SPLASH=splash10-007k-1200030900-ee8ae7fad680b8dc4aec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.116711" "curatr spec id=spec326450" "scan number=8345" "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=1.5689936795771215" "computed normalized entropy=0.47605319782689165" "computed mass accuracy=0.06179495496073372" "computed mass error=4.9345805905431916E-5" "SPLASH=splash10-01pa-1400000900-7c54878c86bb7c5eea69" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.147355" "curatr spec id=spec326458" "scan number=8362" "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=1.8438115041143384" "computed normalized entropy=0.522865285963645" "computed mass accuracy=3.8038590796689467" "computed mass error=0.002976785999976528" "SPLASH=splash10-007k-1200030900-521a3be40af4ca0a979f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=759.577808489922" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1" "dataset=Lipid_183_185_pos.mzML" "standard=183: POPC" "retention time=15.191365" "curatr spec id=spec326471" "scan number=8387" "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=1.5324438191191978" "computed normalized entropy=0.5301891754694658" "computed mass accuracy=0.23231463941076685" "computed mass error=1.8551279902112583E-4" "SPLASH=splash10-01pa-1400000900-c06f921d0a73c4cfe85d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.0152277" "curatr spec id=spec324633" "scan number=4448" "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=1.4275228236714066" "computed normalized entropy=0.4618256931801276" "computed mass accuracy=1.5598134768506817" "computed mass error=8.179223309525696E-4" "SPLASH=splash10-0ul0-0900050000-311f070a00a45a9cdbf6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.0256045" "curatr spec id=spec324635" "scan number=4454" "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=1.4050290413727904" "computed normalized entropy=0.5067571075733748" "computed mass accuracy=4.954225031584873" "computed mass error=0.002597865129928323" "SPLASH=splash10-0ul0-0900050000-7f80f45f17298e9c2415" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.1622308" "curatr spec id=spec324664" "scan number=4532" "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=1.6886774721517293" "computed normalized entropy=0.518301852767444" "computed mass accuracy=1.91275771121858" "computed mass error=0.0010029967179434607" "SPLASH=splash10-0fc0-0900060000-5e7bf5be0c1913f2ec0f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.1961449" "curatr spec id=spec324672" "scan number=4552" "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=1.2938432710015035" "computed normalized entropy=0.40195501205905665" "computed mass accuracy=2.279031026930221" "computed mass error=0.0012451582939547734" "SPLASH=splash10-0uds-0900550000-d1cea04af889f3aa2399" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.2067136" "curatr spec id=spec324674" "scan number=4558" "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=1.3377619719387095" "computed normalized entropy=0.41059617366374335" "computed mass accuracy=1.2575026408094814" "computed mass error=6.870412139505788E-4" "SPLASH=splash10-0uds-1900550000-02c9adb3cf9dc5f93a3b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.2832381" "curatr spec id=spec324689" "scan number=4602" "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=1.2770429224113309" "computed normalized entropy=0.4194559076287362" "computed mass accuracy=2.594248963954201" "computed mass error=0.0014588198860110424" "SPLASH=splash10-0udi-0900070000-3f95696d4ae67710527f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.3147506" "curatr spec id=spec324696" "scan number=4620" "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=1.2912909966429378" "computed normalized entropy=0.39633294519476997" "computed mass accuracy=1.7064060552475082" "computed mass error=9.595597459792771E-4" "SPLASH=splash10-0udi-0900070000-cbf80081e9c334d82888" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=523.363801709973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C" "computed SMILES=O=C(OC(CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1" "dataset=Lipid_186_187_pos.mzML" "standard=187: 18:0 Lyso PC" "retention time=8.3215149" "curatr spec id=spec324698" "scan number=4623" "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=1.3384449327853183" "computed normalized entropy=0.4061016935003725" "computed mass accuracy=2.0118899593499884" "computed mass error=0.0010992043419264519" "SPLASH=splash10-0uds-0900560000-7b06145c44e142176038" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_159_160_pos.mzML" "standard=160: D-Sphingosine" "retention time=1.501331" "curatr spec id=spec322155" "scan number=833" "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=0.07150589793004036" "computed normalized entropy=0.029820275614702796" "computed mass accuracy=1.6507107843344024" "computed mass error=5.319781620301001E-4" "SPLASH=splash10-00di-0009000000-696c0e0380b5b459c25f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_159_160_pos.mzML" "standard=160: D-Sphingosine" "retention time=1.5710326" "curatr spec id=spec322193" "scan number=873" "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=0.9727013332393629" "computed normalized entropy=0.2636847707654368" "computed mass accuracy=2.407651391935834" "computed mass error=7.229946679672139E-4" "SPLASH=splash10-001i-0090000000-dc8c8de1ad2ea9e7a0bf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_159_160_pos.mzML" "standard=160: D-Sphingosine" "retention time=1.5733909" "curatr spec id=spec322197" "scan number=875" "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=0.18559635547059358" "computed normalized entropy=0.07235868222141954" "computed mass accuracy=1.8973435041358664" "computed mass error=6.114611769589828E-4" "SPLASH=splash10-00di-0009000000-80926eea6eba1145bc3d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_159_160_pos.mzML" "standard=160: D-Sphingosine" "retention time=1.5813367" "curatr spec id=spec322198" "scan number=879" "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=0.9440086598099219" "computed normalized entropy=0.24946124563859862" "computed mass accuracy=1.993248913207713" "computed mass error=5.985533220496109E-4" "SPLASH=splash10-001i-0090000000-5c720956f8a964bd90e2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_159_160_pos.mzML" "standard=160: D-Sphingosine" "retention time=1.5836929" "curatr spec id=spec322202" "scan number=881" "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=0.09148119589027712" "computed normalized entropy=0.05105662755597995" "computed mass accuracy=1.9413003857850992" "computed mass error=6.256272880023062E-4" "SPLASH=splash10-00di-0009000000-b26ec0bc6106ed899536" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=299.28242942" "pubchem=5353955" "SMILES=CCCCCCCCCCCCC/C=C/C(C(CO)N)O" "InChI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCCC" "dataset=Lipid_159_160_pos.mzML" "standard=160: D-Sphingosine" "retention time=1.7049816" "curatr spec id=spec322265" "scan number=951" "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=0.9369053988847217" "computed normalized entropy=0.2594646074905201" "computed mass accuracy=2.0423286227516164" "computed mass error=6.132915130478978E-4" "SPLASH=splash10-001i-0090000000-6785fe140f1a96e9cb16" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=397.259336639973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1" "dataset=Lipid_155_156_pos.mzML" "standard=155: PHS-1-P" "retention time=1.6317418" "curatr spec id=spec322075" "scan number=900" "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=0.7036036420421896" "computed normalized entropy=0.24343015396549772" "computed mass accuracy=1.6359106542687172" "computed mass error=6.874901930018495E-4" "SPLASH=splash10-00di-0009100000-8fc95f92fcd774932513" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=397.259336639973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1" "dataset=Lipid_155_156_pos.mzML" "standard=155: PHS-1-P" "retention time=1.6917603" "curatr spec id=spec322106" "scan number=932" "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=1.566007917302222" "computed normalized entropy=0.4274550474554248" "computed mass accuracy=1.9933659268844741" "computed mass error=7.938926540305147E-4" "SPLASH=splash10-0udi-3009000000-fa172f38f5eb8bcd0b02" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=397.259336639973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1" "dataset=Lipid_155_156_pos.mzML" "standard=155: PHS-1-P" "retention time=1.7135103" "curatr spec id=spec322116" "scan number=944" "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=1.5295610101960266" "computed normalized entropy=0.42359340400401146" "computed mass accuracy=1.897377342405645" "computed mass error=7.556634580510035E-4" "SPLASH=splash10-0udi-3009000000-b523a88e135c24b33b3e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=397.259336639973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1" "dataset=Lipid_155_156_pos.mzML" "standard=155: PHS-1-P" "retention time=1.8331904" "curatr spec id=spec322170" "scan number=1010" "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=1.5217727299510941" "computed normalized entropy=0.43154201600437225" "computed mass accuracy=2.212063383900168" "computed mass error=8.809929130961791E-4" "SPLASH=splash10-0udi-3009000000-b46801d2a117021739d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=397.259336639973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1" "dataset=Lipid_155_156_pos.mzML" "standard=155: PHS-1-P" "retention time=1.8684963" "curatr spec id=spec322185" "scan number=1030" "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=0.7649197514824938" "computed normalized entropy=0.2898458259692333" "computed mass accuracy=2.0602632213270033" "computed mass error=8.658244000230297E-4" "SPLASH=splash10-00di-0009100000-2ea3c84edc15019cef4b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=397.259336639973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1" "dataset=Lipid_155_156_pos.mzML" "standard=155: PHS-1-P" "retention time=2.5307586" "curatr spec id=spec322627" "scan number=1395" "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=0.9792802406539698" "computed normalized entropy=0.35320068670800825" "computed mass accuracy=4.041506849957297" "computed mass error=0.0016984442279976975" "SPLASH=splash10-00di-0009100000-8adffff7286bb38bcca6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=379.248771959973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1" "dataset=Lipid_161_162_pos.mzML" "standard=161: S-1P" "retention time=1.8460221" "curatr spec id=spec324165" "scan number=1019" "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=0.9781028710002598" "computed normalized entropy=0.2797370958894855" "computed mass accuracy=2.236339894353908" "computed mass error=8.503836450017843E-4" "SPLASH=splash10-03di-0090000000-298d1e705b59b786119e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=379.248771959973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1" "dataset=Lipid_161_162_pos.mzML" "standard=161: S-1P" "retention time=1.8567533" "curatr spec id=spec324166" "scan number=1025" "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=0.9337489599995673" "computed normalized entropy=0.27729935448033327" "computed mass accuracy=2.326676969939184" "computed mass error=8.847350200085202E-4" "SPLASH=splash10-03di-0090000000-915a7920518d3b349fc0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=379.248771959973" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1" "dataset=Lipid_161_162_pos.mzML" "standard=161: S-1P" "retention time=1.8688469" "curatr spec id=spec324167" "scan number=1032" "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=0.9913289587122242" "computed normalized entropy=0.2835197525774685" "computed mass accuracy=2.306284117906008" "computed mass error=8.769804790063063E-4" "SPLASH=splash10-03di-0090000000-7c2c26dc4f9b4a43bf58" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.298091129973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=158: DHS" "retention time=2.2348749" "curatr spec id=spec322432" "scan number=1236" "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=0.12598102234369996" "computed normalized entropy=0.0454380490453444" "computed mass accuracy=2.1314837028469125" "computed mass error=6.912145629485167E-4" "SPLASH=splash10-00di-0009000000-61329f22c54c03c2af6a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.298091129973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=158: DHS" "retention time=2.2921039" "curatr spec id=spec322456" "scan number=1268" "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=1.7565873763694453" "computed normalized entropy=0.4864656076003459" "computed mass accuracy=1.8829061804483591" "computed mass error=5.692136940069759E-4" "SPLASH=splash10-0f89-4095000000-af1757b80c74d4abe075" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.298091129973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=158: DHS" "retention time=2.3024391" "curatr spec id=spec322461" "scan number=1274" "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=1.712365667153843" "computed normalized entropy=0.49865231440504915" "computed mass accuracy=1.7685063921241566" "computed mass error=5.346298990502873E-4" "SPLASH=splash10-0f89-4096000000-f6e6905f9c2385d16211" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.298091129973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=158: DHS" "retention time=2.3278847" "curatr spec id=spec322470" "scan number=1290" "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=0.10220620433432369" "computed normalized entropy=0.04113080237563186" "computed mass accuracy=2.009179348027252" "computed mass error=6.515526500265878E-4" "SPLASH=splash10-00di-0009000000-cb884bf98b597d7f4bcc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.298091129973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=158: DHS" "retention time=2.4367864" "curatr spec id=spec322520" "scan number=1352" "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=1.7463424145864308" "computed normalized entropy=0.4800827631029332" "computed mass accuracy=1.9346452979685547" "computed mass error=5.848547660320946E-4" "SPLASH=splash10-0f89-4095000000-149ce9dab8763fe76281" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=317.293005749973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O" "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" "dataset=Lipid_159_160_pos.mzML" "standard=159: PHS" "retention time=1.3946611" "curatr spec id=spec322101" "scan number=770" "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=0.06573708782993551" "computed normalized entropy=0.03378218046801857" "computed mass accuracy=2.4142941839688117" "computed mass error=8.215433490477153E-4" "SPLASH=splash10-0006-0009000000-4877e856d75ba0c87e4d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=317.293005749973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O" "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" "dataset=Lipid_159_160_pos.mzML" "standard=159: PHS" "retention time=1.4049652" "curatr spec id=spec322108" "scan number=776" "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=1.4221135210679743" "computed normalized entropy=0.3999927704609094" "computed mass accuracy=2.383591412876204" "computed mass error=7.586995989754541E-4" "SPLASH=splash10-014i-3019000000-a8ca806e4d95ed8c3f19" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=317.293005749973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O" "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" "dataset=Lipid_159_160_pos.mzML" "standard=159: PHS" "retention time=1.4152839" "curatr spec id=spec322112" "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=1.4305531379485983" "computed normalized entropy=0.39326989798537243" "computed mass accuracy=2.655595824575759" "computed mass error=8.452791129798243E-4" "SPLASH=splash10-014i-2019000000-16a4da6985c3857e4d96" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=317.293005749973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O" "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" "dataset=Lipid_159_160_pos.mzML" "standard=159: PHS" "retention time=1.426794" "curatr spec id=spec322118" "scan number=789" "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=0.2074488990773175" "computed normalized entropy=0.14964274896836052" "computed mass accuracy=2.5686191600986676" "computed mass error=8.740576549826073E-4" "SPLASH=splash10-0006-0009000000-9539b32bd012c4a40266" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=317.293005749973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O" "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" "dataset=Lipid_159_160_pos.mzML" "standard=159: PHS" "retention time=1.5333849" "curatr spec id=spec322174" "scan number=852" "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=0.05334956474487845" "computed normalized entropy=0.024280433277128276" "computed mass accuracy=1.7325662392900818" "computed mass error=5.895624939853406E-4" "SPLASH=splash10-0006-0009000000-b642b77cb10c6cf6ceca" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=317.293005749973" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O" "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" "dataset=Lipid_159_160_pos.mzML" "standard=159: PHS" "retention time=1.5619076" "curatr spec id=spec322190" "scan number=868" "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=1.4026771691464732" "computed normalized entropy=0.420945702721206" "computed mass accuracy=3.2696383413497894" "computed mass error=0.001040730170018378" "SPLASH=splash10-014i-2019000000-306d6b891a986eabedc7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.682026" "curatr spec id=spec323986" "scan number=7570" "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=0.07307193953878238" "computed normalized entropy=0.03173474012366123" "computed mass accuracy=2.0003549056571766" "computed mass error=0.0011212037939003494" "SPLASH=splash10-03di-0000090000-b96827b7fead451738b0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.716438" "curatr spec id=spec323994" "scan number=7590" "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=0.36217693229146963" "computed normalized entropy=0.15103951219220893" "computed mass accuracy=1.258443007214116" "computed mass error=7.254621639276593E-4" "SPLASH=splash10-004i-0000090000-817ae26630a067e9c5de" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.742969" "curatr spec id=spec323999" "scan number=7604" "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=1.507971337450738" "computed normalized entropy=0.40345228215845275" "computed mass accuracy=4.69645781766244" "computed mass error=0.0025291453879390247" "SPLASH=splash10-03di-0090020000-585253766b089a322a3c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.779152" "curatr spec id=spec324005" "scan number=7626" "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=0.11305156239359397" "computed normalized entropy=0.03990224125929813" "computed mass accuracy=0.8687149193580644" "computed mass error=4.869162759177925E-4" "SPLASH=splash10-03di-0000090000-fc165e5d4dff54ff6aa8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.847312" "curatr spec id=spec324013" "scan number=7664" "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=1.4802366869807133" "computed normalized entropy=0.4130679124074742" "computed mass accuracy=4.696083693468413" "computed mass error=0.0025289439129210223" "SPLASH=splash10-03di-0090020000-2bafbc25f6fad0dad7e7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.857741" "curatr spec id=spec324014" "scan number=7670" "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=1.4903697304093395" "computed normalized entropy=0.4127398535398892" "computed mass accuracy=4.995950093035804" "computed mass error=0.0026904293429197423" "SPLASH=splash10-03di-0090020000-6863b5a8387260f85171" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=13.977578" "curatr spec id=spec324033" "scan number=7740" "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=0.4314163200703453" "computed normalized entropy=0.18736172720955807" "computed mass accuracy=1.9284775595219423" "computed mass error=0.0011117217329683626" "SPLASH=splash10-004i-0000090000-c999410d2a7657c71c53" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=537.512106639973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1" "dataset=Lipid_157_158_pos.mzML" "standard=157: C16 Ceramide" "retention time=14.0095" "curatr spec id=spec324042" "scan number=7758" "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=1.0120042761986627" "computed normalized entropy=0.394551367361193" "computed mass accuracy=1.9511325777228745" "computed mass error=0.0011247818409856336" "SPLASH=splash10-004i-0000090000-b8340f5a796ff14adf56" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=13.83126" "curatr spec id=spec324185" "scan number=7632" "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=2.143704000806218" "computed normalized entropy=0.6659790925280548" "computed mass accuracy=2.8215651002184394" "computed mass error=0.001646605757969155" "SPLASH=splash10-00di-0060090000-c86f22e9be39f65d3d92" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=13.841935" "curatr spec id=spec324187" "scan number=7638" "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=1.8820363213625602" "computed normalized entropy=0.6391833332865868" "computed mass accuracy=2.63114056426823" "computed mass error=0.0015354777310676582" "SPLASH=splash10-00di-0050090000-c52209a63db1e8abf866" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=13.841935" "curatr spec id=spec324188" "scan number=7638" "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=1.8820363213625602" "computed normalized entropy=0.6391833332865868" "computed mass accuracy=2.63114056426823" "computed mass error=0.0015354777310676582" "SPLASH=splash10-00di-0050090000-c52209a63db1e8abf866" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=14.846394" "curatr spec id=spec324319" "scan number=8198" "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=1.4958909560450162" "computed normalized entropy=0.41123175929323835" "computed mass accuracy=4.395695507520199" "computed mass error=0.0024903951868964214" "SPLASH=splash10-03di-0090020000-e7f953495c6e79fb7201" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=14.856823" "curatr spec id=spec324320" "scan number=8204" "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=1.5260476620181274" "computed normalized entropy=0.4109379418540414" "computed mass accuracy=4.4879787051447515" "computed mass error=0.0025426787589140076" "SPLASH=splash10-03di-0090020000-c25877e42009d15773ad" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=14.913979" "curatr spec id=spec324327" "scan number=8238" "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=0.06552317780820133" "computed normalized entropy=0.02363249092179446" "computed mass accuracy=1.492665203293597" "computed mass error=8.784834639072869E-4" "SPLASH=splash10-000i-0000090000-27e6d8f28b18860342e0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=14.940437" "curatr spec id=spec324333" "scan number=8252" "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=1.444229758986813" "computed normalized entropy=0.44327408415707614" "computed mass accuracy=2.6940464564250983" "computed mass error=0.0015263179399198634" "SPLASH=splash10-03di-0090020000-1b44d0a42b589f77fccb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.543406769973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=163: C18 Ceramides" "retention time=15.048778" "curatr spec id=spec324362" "scan number=8314" "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=0.07431170553985575" "computed normalized entropy=0.027441036916379898" "computed mass accuracy=2.385262752091998" "computed mass error=0.0014038082689467046" "SPLASH=splash10-000i-0000090000-9a5ac424a0bf98212776" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=381.264422019973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=154: DHS-1-P" "retention time=2.2815837" "curatr spec id=spec321948" "scan number=1260" "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=1.5476584132035538" "computed normalized entropy=0.5166210702024742" "computed mass accuracy=2.660826897946829" "computed mass error=0.0010171614909495474" "SPLASH=splash10-001i-0092000000-ad71717a5b2e08186d46" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=381.264422019973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=154: DHS-1-P" "retention time=2.3033213" "curatr spec id=spec321949" "scan number=1272" "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=1.6822916361470708" "computed normalized entropy=0.5293464887480798" "computed mass accuracy=2.9122921198322502" "computed mass error=0.001113290061027783" "SPLASH=splash10-001i-0091000000-b90ad98f55c06cb6382e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=381.264422019973" "pubchem=" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=154: DHS-1-P" "retention time=2.3251126" "curatr spec id=spec321950" "scan number=1284" "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=1.51497380691819" "computed normalized entropy=0.5347192826464854" "computed mass accuracy=2.6683494449912244" "computed mass error=0.0010200371630162408" "SPLASH=splash10-001i-0092000000-5f401cdc5f28da034d7a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=567.559056839973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=153: Dihydroceramide" "retention time=15.053321" "curatr spec id=spec321960" "scan number=8306" "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=1.5050798449920775" "computed normalized entropy=0.41082421707905814" "computed mass accuracy=2.5106397951179678" "computed mass error=0.0014274688160185178" "SPLASH=splash10-0udi-0020090000-2f5d0591cddd68df2fa1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=567.559056839973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=153: Dihydroceramide" "retention time=15.118804" "curatr spec id=spec321973" "scan number=8343" "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=0.15349587034281084" "computed normalized entropy=0.05041705997660151" "computed mass accuracy=0.9658224427664215" "computed mass error=5.70365317003052E-4" "SPLASH=splash10-0006-0000090000-2555cef3b15514146fa6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=567.559056839973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=153: Dihydroceramide" "retention time=15.159502" "curatr spec id=spec321980" "scan number=8366" "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=1.4834424831630264" "computed normalized entropy=0.41724254770757374" "computed mass accuracy=1.772719261948382" "computed mass error=0.001007910256021205" "SPLASH=splash10-0udi-0020090000-ca06db4615e172ce89c4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=567.559056839973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=153: Dihydroceramide" "retention time=15.193349" "curatr spec id=spec321987" "scan number=8386" "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=0.07981995398645927" "computed normalized entropy=0.030245630926894654" "computed mass accuracy=1.2797235398227718" "computed mass error=7.557394809509788E-4" "SPLASH=splash10-0006-0000090000-dae9b85bbec5822db518" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=567.559056839973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O" "computed SMILES=O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1" "dataset=Lipid_153_154_pos.mzML" "standard=153: Dihydroceramide" "retention time=15.227957" "curatr spec id=spec321994" "scan number=8406" "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=0.66464344904831" "computed normalized entropy=0.23458997552819735" "computed mass accuracy=1.413593475274209" "computed mass error=8.573770410293946E-4" "SPLASH=splash10-0a4i-0000009000-cd274858d2ef34293804" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=285.266781543658" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=197: Sphingosine (C17 base)" "retention time=9.1289071" "curatr spec id=spec5560" "scan number=2431" "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=3.192600810062092" "computed normalized entropy=0.8338730320864579" "computed mass accuracy=1.3969664073774015" "computed mass error=-3.999146799742448E-4" "SPLASH=splash10-014i-9140000000-6b9b1c59ebddbbf777ba" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=285.266781543658" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=197: Sphingosine (C17 base)" "retention time=9.2060022" "curatr spec id=spec5582" "scan number=2465" "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=3.2331173816163057" "computed normalized entropy=0.8307468315497241" "computed mass accuracy=1.4537132867876315" "computed mass error=-4.161597929623895E-4" "SPLASH=splash10-014i-9130000000-4fcf86a482602f101389" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=285.266781543658" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=197: Sphingosine (C17 base)" "retention time=9.2542062" "curatr spec id=spec5596" "scan number=2486" "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=3.237797566569915" "computed normalized entropy=0.8234845257688793" "computed mass accuracy=1.911796940948289" "computed mass error=-5.472968169897285E-4" "SPLASH=splash10-014i-9130000000-dd16134cde3f8052f762" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=285.266781543658" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_197_pos.mzML" "standard=197: Sphingosine (C17 base)" "retention time=1.2061471" "curatr spec id=spec367858" "scan number=666" "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=0.13686905910385833" "computed normalized entropy=0.05707883103006855" "computed mass accuracy=1.6868953250120404" "computed mass error=5.199964780331356E-4" "SPLASH=splash10-0a4i-0009000000-2562413741154d19d6fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=285.266781543658" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_197_pos.mzML" "standard=197: Sphingosine (C17 base)" "retention time=1.2128825" "curatr spec id=spec367859" "scan number=669" "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=0.8433927003015683" "computed normalized entropy=0.24335169324940487" "computed mass accuracy=1.9925994818545096" "computed mass error=5.704306710185847E-4" "SPLASH=splash10-014i-0090000000-7de4962eab702b6af75f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=287.282431603658" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=198: Sphinganine (C17 base)" "retention time=9.7876756" "curatr spec id=spec5798" "scan number=2751" "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=2.4939150632702685" "computed normalized entropy=0.6807351163054549" "computed mass accuracy=1.9451731861393575" "computed mass error=-5.607723140315102E-4" "SPLASH=splash10-03di-9020000000-70669ff8a13d9eb90d50" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=287.282431603658" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=198: Sphinganine (C17 base)" "retention time=9.8447856" "curatr spec id=spec5822" "scan number=2781" "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=2.5015822152106137" "computed normalized entropy=0.70939491233186" "computed mass accuracy=1.753037734014709" "computed mass error=-5.053818459828108E-4" "SPLASH=splash10-03di-9020000000-1e68a68d79c11ec619f0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=287.282431603658" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=198: Sphinganine (C17 base)" "retention time=9.8733479" "curatr spec id=spec5834" "scan number=2796" "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=2.5479020107305588" "computed normalized entropy=0.6546813099174945" "computed mass accuracy=1.6236570961417893" "computed mass error=-4.6808286595023674E-4" "SPLASH=splash10-03di-9020000000-58d8cd6793559e9943b3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=287.282431603658" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=198: Sphinganine (C17 base)" "retention time=9.9209476" "curatr spec id=spec5854" "scan number=2821" "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=2.503960830873841" "computed normalized entropy=0.6934416376804937" "computed mass accuracy=1.8161739737106715" "computed mass error=-5.235833089614061E-4" "SPLASH=splash10-03di-9020000000-49d456c5fa937adff01b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=287.282431603658" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1" "dataset=Lipid_197_pos.mzML" "standard=198: Sphinganine (C17 base)" "retention time=1.4227583" "curatr spec id=spec367907" "scan number=788" "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=1.765209527592888" "computed normalized entropy=0.492591097719549" "computed mass accuracy=1.4856501903336397" "computed mass error=4.282982920358336E-4" "SPLASH=splash10-00dr-3090000000-f3c60781e6b2bbf6f5cd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=365.23312826918" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=199: Sphingosine-1-P (C17 base)" "retention time=9.1508861" "curatr spec id=spec5567" "scan number=2441" "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=2.1356173239826757" "computed normalized entropy=0.6279016135602826" "computed mass accuracy=2.070825773993086" "computed mass error=-7.584184600091248E-4" "SPLASH=splash10-0udi-8190000000-0ac1cae14c7f8ea61e85" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=365.23312826918" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=199: Sphingosine-1-P (C17 base)" "retention time=9.171542" "curatr spec id=spec5573" "scan number=2450" "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=2.241910477200493" "computed normalized entropy=0.6256170305510865" "computed mass accuracy=1.8714398631984468" "computed mass error=-6.853955749761553E-4" "SPLASH=splash10-0udi-9180000000-62a5b0da137fff927954" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=365.23312826918" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=199: Sphingosine-1-P (C17 base)" "retention time=9.1797836" "curatr spec id=spec5575" "scan number=2454" "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=2.130283709899645" "computed normalized entropy=0.6146699487917523" "computed mass accuracy=2.0127786834466126" "computed mass error=-7.371593579819091E-4" "SPLASH=splash10-0udi-8190000000-ad7ab85ed1d851f5bc4a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=365.23312826918" "pubchem=" "SMILES=CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)C=CCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/b14-13+/t16-,17+/m0/s1" "dataset=Lipid_197_pos.mzML" "standard=199: Sphingosine-1-P (C17 base)" "retention time=1.2669842" "curatr spec id=spec367870" "scan number=700" "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=1.0171657326063535" "computed normalized entropy=0.27764395166679773" "computed mass accuracy=2.2161818452847317" "computed mass error=8.11657092981477E-4" "SPLASH=splash10-0udi-0090000000-f56fc0a7c90446864de3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=367.24877833918" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h16-17,19H,2-15,18H2,1H3,(H2,20,21,22)/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=200: Sphinganine-1-P (C17 base)" "retention time=10.12093" "curatr spec id=spec5938" "scan number=2926" "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=2.7188367985920667" "computed normalized entropy=0.8446541421657332" "computed mass accuracy=1.8062965806488815" "computed mass error=-6.651784170230712E-4" "SPLASH=splash10-0uyj-9130000000-8efde37c4655d5430902" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=367.24877833918" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h16-17,19H,2-15,18H2,1H3,(H2,20,21,22)/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=200: Sphinganine-1-P (C17 base)" "retention time=10.139967" "curatr spec id=spec5946" "scan number=2936" "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=2.8375150965371745" "computed normalized entropy=0.8046582522489056" "computed mass accuracy=1.737231295459404" "computed mass error=-6.397447990025285E-4" "SPLASH=splash10-0uea-9130000000-09ad0205294389b0af4c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=367.24877833918" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h16-17,19H,2-15,18H2,1H3,(H2,20,21,22)/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=200: Sphinganine-1-P (C17 base)" "retention time=10.254254" "curatr spec id=spec5994" "scan number=2996" "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=2.8042105248707774" "computed normalized entropy=0.824477444322966" "computed mass accuracy=1.722357464646656" "computed mass error=-6.342674399775206E-4" "SPLASH=splash10-0uyj-9130000000-34ab1fe20ec505fb4a3a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=367.24877833918" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h16-17,19H,2-15,18H2,1H3,(H2,20,21,22)/t16-,17+/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=200: Sphinganine-1-P (C17 base)" "retention time=10.292328" "curatr spec id=spec6010" "scan number=3016" "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=2.8601372876077447" "computed normalized entropy=0.8044605586125287" "computed mass accuracy=1.5778915622490963" "computed mass error=-5.810671750055008E-4" "SPLASH=splash10-0uyj-9130000000-bb388e483bcd17ac77b1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=367.24877833918" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h16-17,19H,2-15,18H2,1H3,(H2,20,21,22)/t16-,17+/m0/s1" "dataset=Lipid_197_pos.mzML" "standard=200: Sphinganine-1-P (C17 base)" "retention time=1.4975826" "curatr spec id=spec367925" "scan number=831" "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=1.637960665640497" "computed normalized entropy=0.4684562057556413" "computed mass accuracy=2.149242251808341" "computed mass error=7.914731330060931E-4" "SPLASH=splash10-00di-0092000000-a114e5a60f36493c844c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=367.24877833918" "pubchem=" "SMILES=CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O" "computed SMILES=O=P(O)(O)OCC(N)C(O)CCCCCCCCCCCCCC" "computed InChI=InChI=1S/C17H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h16-17,19H,2-15,18H2,1H3,(H2,20,21,22)/t16-,17+/m0/s1" "dataset=Lipid_197_pos.mzML" "standard=200: Sphinganine-1-P (C17 base)" "retention time=1.5227887" "curatr spec id=spec367933" "scan number=846" "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=1.2661816672713357" "computed normalized entropy=0.438068792989093" "computed mass accuracy=2.345163788523847" "computed mass error=9.151741210189357E-4" "SPLASH=splash10-0006-0192000000-581890ac67fab7d2630e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=805.555144499922" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36?,37?,38?,39?,40+,41+,42-/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=206: 25:0 Ceramide" "retention time=15.118023" "curatr spec id=spec7894" "scan number=5526" "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=1.7701311818241547" "computed normalized entropy=0.4397457210753369" "computed mass accuracy=1.7967453977805434" "computed mass error=-0.0014491847080080333" "SPLASH=splash10-03di-1090000000-7ed6422cdd7d305894f6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=805.555144499922" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36?,37?,38?,39?,40+,41+,42-/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=206: 25:0 Ceramide" "retention time=15.270787" "curatr spec id=spec7959" "scan number=5607" "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=1.7956369547937874" "computed normalized entropy=0.44222685803738104" "computed mass accuracy=1.0025601492158305" "computed mass error=-8.086265270321746E-4" "SPLASH=splash10-03di-1090000000-323afff761b63e88e3d3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=805.555144499922" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36?,37?,38?,39?,40+,41+,42-/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=206: 25:0 Ceramide" "retention time=15.309414" "curatr spec id=spec7975" "scan number=5627" "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=1.7562581945194815" "computed normalized entropy=0.4489386161795514" "computed mass accuracy=1.1555576910610923" "computed mass error=-9.320283279521391E-4" "SPLASH=splash10-03di-1090000000-a7f5d57ea4972f7729c4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=805.555144499922" "pubchem=" "SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O" "computed SMILES=O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC" "computed InChI=InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36?,37?,38?,39?,40+,41+,42-/m0/s1" "dataset=Lipid_Std_mix_pos_Avanti_197.mzML" "standard=206: 25:0 Ceramide" "retention time=15.339695" "curatr spec id=spec7988" "scan number=5643" "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=1.7144047084284373" "computed normalized entropy=0.4382399352073357" "computed mass accuracy=1.804832708042963" "computed mass error=-0.0014557076050323303" "SPLASH=splash10-03di-1090000000-d01157ee8d006c44109c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=386.35486609" "pubchem=11025495" "SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C" "InChI=InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1" "computed SMILES=OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1" "dataset=Lipid_std82_123_mix_vendor_100xDil.mzML" "standard=95: Cholesterol" "retention time=16.619716" "curatr spec id=spec218183" "scan number=10496" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.582648864619291" "computed normalized entropy=0.6415958313812878" "computed mass accuracy=4.0490790960110825" "computed mass error=-0.0015602965539756042" "SPLASH=splash10-0a4j-7901000000-4bb48b904a0992f8d383" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.333333333333334"
"monoisotopic mass=403.0181823" "pubchem=6132" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=43: Cytidine diphosphate" "retention time=6.2392156" "curatr spec id=spec394124" "scan number=4532" "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=1.9956949361805991" "computed normalized entropy=0.6125340096252976" "computed mass accuracy=1.1493664019618113" "computed mass error=-4.620572969997738E-4" "SPLASH=splash10-056r-8913200000-f1e9b0a1a8bcd34943d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=403.0181823" "pubchem=6132" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=43: Cytidine diphosphate" "retention time=6.2473552" "curatr spec id=spec394128" "scan number=4538" "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=2.0385542981754465" "computed normalized entropy=0.5688694083067183" "computed mass accuracy=1.2372592547390395" "computed mass error=-4.973910980083929E-4" "SPLASH=splash10-056r-8913200000-d20b8da13f61a501aa0e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=403.0181823" "pubchem=6132" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=43: Cytidine diphosphate" "retention time=6.271774" "curatr spec id=spec394140" "scan number=4556" "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=2.0078964543822453" "computed normalized entropy=0.6092220385945546" "computed mass accuracy=1.332396388440799" "computed mass error=-5.356371650009351E-4" "SPLASH=splash10-056r-8913200000-565dbde79decba9b32d8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.29807949" "pubchem=91486" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "dataset=Lipid_std82_123_mix_vendor_100xDil.mzML" "standard=85: Sphinganine" "retention time=9.9933639" "curatr spec id=spec217791" "scan number=6331" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.55626902738501" "computed normalized entropy=0.7845897129056019" "computed mass accuracy=2.675706816657548" "computed mass error=-8.034879999740951E-4" "SPLASH=splash10-08gi-4690000000-9992a99b6d37966d8f51" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.29807949" "pubchem=91486" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "dataset=Lipid_84_85_pos_160402035416.mzML" "standard=85: Sphinganine" "retention time=2.3243545" "curatr spec id=spec335613" "scan number=939" "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=2.1954984457293296" "computed normalized entropy=0.6279118254812266" "computed mass accuracy=2.1740033488425876" "computed mass error=6.572142839900152E-4" "SPLASH=splash10-03di-9000000000-7adeb56bf82cc47dcc98" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.29807949" "pubchem=91486" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "dataset=Lipid_84_85_pos_160402035416.mzML" "standard=85: Sphinganine" "retention time=2.3383836" "curatr spec id=spec335615" "scan number=945" "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=2.1871387060349448" "computed normalized entropy=0.6151686609042447" "computed mass accuracy=2.3325170410527227" "computed mass error=7.051340380144211E-4" "SPLASH=splash10-03di-9000000000-8c15d53facaf3ab15c47" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=301.29807949" "pubchem=91486" "SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O" "InChI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" "computed SMILES=OCC(N)C(O)CCCCCCCCCCCCCCC" "dataset=Lipid_84_85_pos_160402035416.mzML" "standard=85: Sphinganine" "retention time=2.3622147" "curatr spec id=spec335620" "scan number=956" "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=2.1748688813479724" "computed normalized entropy=0.6598836561909844" "computed mass accuracy=2.165400756657777" "computed mass error=6.546136630163346E-4" "SPLASH=splash10-03di-9000000000-b4732e202e18375d9bb0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=256.24023026" "pubchem=985" "SMILES=CCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=141: Palmitic acid" "retention time=4.8274775" "curatr spec id=spec347192" "scan number=2759" "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=0.06467554952491167" "computed normalized entropy=0.028088234272729617" "computed mass accuracy=2.9552070624083058" "computed mass error=-7.542639999940093E-4" "SPLASH=splash10-0a4i-0090000000-dd873950f2f061028c71" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=200.17763001" "pubchem=3893" "SMILES=CCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" "computed SMILES=O=C(O)CCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=136: Dodecanoic acid" "retention time=2.405696" "curatr spec id=spec346617" "scan number=1332" "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=0.47442968428985144" "computed normalized entropy=0.16112736166268277" "computed mass accuracy=7.352766148317485" "computed mass error=-0.0014644422689968906" "SPLASH=splash10-0002-0900000000-a5feb9202e3456e8ca46" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=284.27153039" "pubchem=5281" "SMILES=CCCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=142: Stearic acid" "retention time=6.0236597" "curatr spec id=spec347507" "scan number=3478" "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=0.1363125747505115" "computed normalized entropy=0.06203852631020927" "computed mass accuracy=2.4221767069927056" "computed mass error=-6.861144170215994E-4" "SPLASH=splash10-001i-0090000000-dbc9046b7632a1ef211f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=340.33413065" "pubchem=8215" "SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=134: Behenic acid" "retention time=9.2285835" "curatr spec id=spec348170" "scan number=5188" "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=0.414977529173135" "computed normalized entropy=0.1995620078061457" "computed mass accuracy=3.498334050179033" "computed mass error=-0.001187074536971977" "SPLASH=splash10-000i-0009000000-206996430663788e1e0f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=312.30283052" "pubchem=10467" "SMILES=CCCCCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=133: Arachidic acid" "retention time=7.4064506" "curatr spec id=spec347797" "scan number=4231" "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=1.1524779984288114" "computed normalized entropy=0.4367006299923118" "computed mass accuracy=2.7450515541013405" "computed mass error=-8.545200000185105E-4" "SPLASH=splash10-03di-0009000000-0ed357e5d234ef99b295" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=312.30283052" "pubchem=10467" "SMILES=CCCCCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=133: Arachidic acid" "retention time=7.5793299" "curatr spec id=spec347835" "scan number=4327" "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=0.5828023070778463" "computed normalized entropy=0.25310782600439313" "computed mass accuracy=3.108294129272059" "computed mass error=-9.675951370127223E-4" "SPLASH=splash10-03di-0009000000-a567656ea5c245c4e16a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=228.20893014" "pubchem=11005" "SMILES=CCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" "computed SMILES=O=C(O)CCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=139: Myristic acid" "retention time=3.8441202" "curatr spec id=spec346941" "scan number=2156" "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=0.14993292743569916" "computed normalized entropy=0.06033744867176024" "computed mass accuracy=4.659654381049608" "computed mass error=-0.0010586762500111035" "SPLASH=splash10-004i-0090000000-a60d080d42a0dfddb1a7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=368.36543078" "pubchem=11197" "SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=138: Lignoceric acid" "retention time=11.138412" "curatr spec id=spec348534" "scan number=6131" "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=1.0509404321775575" "computed normalized entropy=0.38808011452291824" "computed mass accuracy=3.1434707926196745" "computed mass error=-0.0011547759999643858" "SPLASH=splash10-014i-0009000000-cfd9f4f9f51d8fe15aa8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.14632988" "pubchem=4225619" "SMILES=CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C" "InChI=InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3" "computed SMILES=O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=135: Decanoic acid" "retention time=1.7263995" "curatr spec id=spec346433" "scan number=900" "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=0.21665752131928032" "computed normalized entropy=0.08718940059086905" "computed mass accuracy=2152336.0196615406" "computed mass error=-368.345712624537" "SPLASH=splash10-00di-0900000000-451bf6bd52273e61b09e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=Std_ADP_phos_mix_170117112458.mzML" "standard=44: Guanosine" "retention time=3.3805459" "curatr spec id=spec365560" "scan number=1277" "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=0.8204114714321384" "computed normalized entropy=0.3108729250500004" "computed mass accuracy=0.682477075887467" "computed mass error=-1.9251599997005542E-4" "SPLASH=splash10-0udi-0920000000-96488f837463e94bab99" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=443.0243303" "pubchem=8977" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=45: Guanosine 5_-diphosphate" "retention time=6.5101721" "curatr spec id=spec394213" "scan number=4732" "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=1.9735850657230063" "computed normalized entropy=0.5861038546562551" "computed mass accuracy=2.019434006921807" "computed mass error=-8.926224670062766E-4" "SPLASH=splash10-0pdl-2902100000-18da8e72290f377eee5d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=443.0243303" "pubchem=8977" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=45: Guanosine 5_-diphosphate" "retention time=6.5252721" "curatr spec id=spec394215" "scan number=4743" "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=1.988957253696375" "computed normalized entropy=0.6258412726377943" "computed mass accuracy=2.0443303512492133" "computed mass error=-9.036270310502914E-4" "SPLASH=splash10-0pdl-3902100000-325cab4b2ff7b08bfba9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=443.0243303" "pubchem=8977" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=45: Guanosine 5_-diphosphate" "retention time=6.5508701" "curatr spec id=spec394219" "scan number=4762" "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=1.9999369643583929" "computed normalized entropy=0.5880096742227378" "computed mass accuracy=2.2915928313271734" "computed mass error=-0.0010129207900604342" "SPLASH=splash10-0pdl-2902200000-40b7ca65027b603b4797" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=5793" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML" "standard=33: Glucose" "retention time=6.0212611" "curatr spec id=spec393569" "scan number=4232" "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=1.7092895118306712" "computed normalized entropy=0.6664028304723764" "computed mass accuracy=6.24214056483623" "computed mass error=-0.001117686443990351" "SPLASH=splash10-0ab9-9000000000-252458dbd5218ee3c54f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=5793" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML" "standard=33: Glucose" "retention time=6.2955029" "curatr spec id=spec393582" "scan number=4425" "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=1.9382467488016382" "computed normalized entropy=0.69907474312882" "computed mass accuracy=6.179928991928489" "computed mass error=-0.0011065472199902615" "SPLASH=splash10-0ab9-9100000000-01f0037ec4f55a6d4141" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=5793" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML" "standard=33: Glucose" "retention time=6.6433137" "curatr spec id=spec393600" "scan number=4670" "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=1.7270176797759877" "computed normalized entropy=0.695003041632702" "computed mass accuracy=6.597184190451133" "computed mass error=-0.0011812583589971837" "SPLASH=splash10-0ab9-9100000000-d04e9d74e3e4f2189e67" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=522.99066119" "pubchem=6830" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=42: Guanosine triphosphate" "retention time=6.6404014" "curatr spec id=spec394239" "scan number=4828" "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=2.0414745142731507" "computed normalized entropy=0.5741982160300593" "computed mass accuracy=2.9034332420752693" "computed mass error=-0.0015155395088868318" "SPLASH=splash10-0a4i-1910300000-8b4073a75deb05719a28" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=522.99066119" "pubchem=6830" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=42: Guanosine triphosphate" "retention time=6.6555014" "curatr spec id=spec394242" "scan number=4839" "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=2.030955115122752" "computed normalized entropy=0.5808524876379627" "computed mass accuracy=3.0126692678911304" "computed mass error=-0.0015725585619748017" "SPLASH=splash10-0a4i-1910300000-34d03a3612ac906550d9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=522.99066119" "pubchem=6830" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML" "standard=42: Guanosine triphosphate" "retention time=6.6717806" "curatr spec id=spec394247" "scan number=4851" "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=2.026269565047349" "computed normalized entropy=0.5795124218743304" "computed mass accuracy=2.861404730918544" "computed mass error=-0.0014936014508748485" "SPLASH=splash10-0a4i-1910300000-bfe77e528d271fd69933" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=STD_MIX_80_98_NEG.mzML" "standard=83: Hyodeoxycholic acid" "retention time=1.6938406" "curatr spec id=spec2145" "scan number=1003" "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=0.47442496804196505" "computed normalized entropy=0.16745119778475517" "computed mass accuracy=2.427627650902953" "computed mass error=-9.498929110236531E-4" "SPLASH=splash10-0006-0009000000-e261488d890fbed884f6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=STD_MIX_80_98_NEG.mzML" "standard=83: Hyodeoxycholic acid" "retention time=1.7116657" "curatr spec id=spec2146" "scan number=1015" "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=1.0052254700174934" "computed normalized entropy=0.35480048550750715" "computed mass accuracy=2.075760681757065" "computed mass error=-8.12213128995154E-4" "SPLASH=splash10-0006-0009000000-fb7236c4ab7308496984" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_std82_123_mix_vendor_100xDil.mzML" "standard=83: Hyodeoxycholic acid" "retention time=13.949219" "curatr spec id=spec218008" "scan number=8816" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0856702970354006" "computed normalized entropy=0.3512311181154615" "computed mass accuracy=4.554155159604028" "computed mass error=-0.0017819662339775277" "SPLASH=splash10-0002-2900000000-9982ce4a71b8a947082a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_std82_123_mix_vendor_100xDil.mzML" "standard=83: Hyodeoxycholic acid" "retention time=26.874985" "curatr spec id=spec218782" "scan number=16905" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9017380930523666" "computed normalized entropy=0.6152416609439287" "computed mass accuracy=3.9555435045209633" "computed mass error=-0.0015477402359920234" "SPLASH=splash10-0002-5900000000-1416cd30d68f89cc9ca2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_82_83_pos_160402033335.mzML" "standard=83: Hyodeoxycholic acid" "retention time=9.3764852" "curatr spec id=spec340032" "scan number=2497" "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=2.425744856802903" "computed normalized entropy=0.6232931304614802" "computed mass accuracy=0.16333587599492366" "computed mass error=6.424000002880348E-5" "SPLASH=splash10-0006-2319000000-ecad810510e4b2977ed3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_82_83_pos_160402033335.mzML" "standard=83: Hyodeoxycholic acid" "retention time=9.4795719" "curatr spec id=spec340053" "scan number=2544" "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=2.4444342027892634" "computed normalized entropy=0.604601337172382" "computed mass accuracy=0.16333587599492366" "computed mass error=6.424000002880348E-5" "SPLASH=splash10-0006-2219000000-d6538bd81a719874739b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_82_83_pos_160402033335.mzML" "standard=83: Hyodeoxycholic acid" "retention time=9.512305" "curatr spec id=spec340061" "scan number=2559" "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=2.474321660196094" "computed normalized entropy=0.6119936395269445" "computed mass accuracy=0.16333587599492366" "computed mass error=6.424000002880348E-5" "SPLASH=splash10-0006-2319000000-72bb45a9474dee008af0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=83: Hyodeoxycholic acid" "retention time=1.5321345" "curatr spec id=spec343019" "scan number=890" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.18925354706331868" "computed normalized entropy=0.06988553867512874" "computed mass accuracy=1.2496717491145177" "computed mass error=4.88978900989423E-4" "SPLASH=splash10-0006-0009000000-b2e573506b89cfa42a06" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=392.29265976" "pubchem=9963687" "SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C" "InChI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1" "computed SMILES=O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=83: Hyodeoxycholic acid" "retention time=1.573357" "curatr spec id=spec343031" "scan number=914" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.1885162541212645" "computed normalized entropy=0.07586452156556776" "computed mass accuracy=1.572974326159277" "computed mass error=6.154828309945515E-4" "SPLASH=splash10-0006-0009000000-47ff5fe34de5d225d215" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=16: Isoleucine" "retention time=3.707118" "curatr spec id=spec352816" "scan number=2698" "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=0.36655487459308667" "computed normalized entropy=0.20457817072456147" "computed mass accuracy=0.4130861599823128" "computed mass error=-5.4569445978813746E-5" "SPLASH=splash10-000i-9000000000-c85e7797cbfd5d0b7bab" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=16: Isoleucine" "retention time=3.7152555" "curatr spec id=spec352821" "scan number=2704" "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=0.46612526527886544" "computed normalized entropy=0.21214275048933193" "computed mass accuracy=0.7418885666568786" "computed mass error=-9.800481998922805E-5" "SPLASH=splash10-000i-9000000000-90c5c43fe24b75b43eff" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std__neg_Isoleucine_170323045537.mzML" "standard=16: Isoleucine" "retention time=3.5300762" "curatr spec id=spec370588" "scan number=2320" "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=1.6632298264729897" "computed normalized entropy=0.9282662405515625" "computed mass accuracy=9.250211980233653" "computed mass error=-0.0012033244570091028" "SPLASH=splash10-067i-9500000000-dacabd019224c63ad45f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std__neg_Isoleucine_170323045537.mzML" "standard=16: Isoleucine" "retention time=3.5698597" "curatr spec id=spec370601" "scan number=2348" "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=0.7990767649657077" "computed normalized entropy=0.5764120430528111" "computed mass accuracy=9.047045253770577" "computed mass error=-0.0011768955189950248" "SPLASH=splash10-014i-9200000000-d3ca265fa363905f6c93" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std__neg_Isoleucine_170323045537.mzML" "standard=16: Isoleucine" "retention time=3.5867661" "curatr spec id=spec370606" "scan number=2360" "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=1.1766391987773424" "computed normalized entropy=0.6046729338189478" "computed mass accuracy=9.175309721692347" "computed mass error=-0.0011935808000202996" "SPLASH=splash10-014i-9200000000-f4b96bb57ff588b283b3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std__neg_Isoleucine_170323045537.mzML" "standard=16: Isoleucine" "retention time=3.5783119" "curatr spec id=spec377602" "scan number=2354" "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=0.7748187920145654" "computed normalized entropy=0.4814219834319275" "computed mass accuracy=9.177315333795487" "computed mass error=-0.0011938417000010304" "SPLASH=splash10-014i-9000000000-10968405ac782bfa65a7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=Amino_acid_Std__neg_Isoleucine_170323045537.mzML" "standard=16: Isoleucine" "retention time=3.5867661" "curatr spec id=spec377605" "scan number=2360" "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=1.1766391987773424" "computed normalized entropy=0.6046729338189478" "computed mass accuracy=9.175309721692347" "computed mass error=-0.0011935808000202996" "SPLASH=splash10-014i-9200000000-f4b96bb57ff588b283b3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=892" "SMILES=C1(C(C(C(C(C1O)O)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" "computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "dataset=Amino_acid_Std_mic_neg.mzML" "standard=8: Myo-Inositol" "retention time=4.5875872" "curatr spec id=spec360672" "scan number=3104" "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=1.3345480725807284" "computed normalized entropy=0.5203019189047443" "computed mass accuracy=3.318319679997761" "computed mass error=-5.941634489943226E-4" "SPLASH=splash10-0a4i-9000000000-4c4b81d19f87903c4efd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=892" "SMILES=C1(C(C(C(C(C1O)O)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" "computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "dataset=Amino_acid_Std_mic_neg.mzML" "standard=8: Myo-Inositol" "retention time=4.8014373" "curatr spec id=spec360756" "scan number=3254" "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=1.346433957866382" "computed normalized entropy=0.5418448849904494" "computed mass accuracy=3.4470720900428558" "computed mass error=-6.17217198993103E-4" "SPLASH=splash10-0a4i-9000000000-80e5eb33bc03ddee5c87" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=663.10912254" "pubchem=5893" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N" "InChI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=231: NAD" "retention time=7.0644987" "curatr spec id=spec10437" "scan number=3006" "method id=HILIC_BA2" "mobile phase=7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)" "normalized collion energy=35.0" "author=Prasad Phapale" "computed spectral entropy=2.7260989094742807" "computed normalized entropy=0.6933417613398567" "computed mass accuracy=1520.4334640548902" "computed mass error=-1.0066827057247565" "SPLASH=splash10-056r-9844310000-33d163011ae9ab10ef47" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.230769230769231"
"monoisotopic mass=663.10912254" "pubchem=5893" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N" "InChI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O" "dataset=Acetyl_CoA_NAD_mix.mzML" "standard=231: NAD" "retention time=4.7110538" "curatr spec id=spec391972" "scan number=2537" "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=2.1911512226602063" "computed normalized entropy=0.7197027670121772" "computed mass accuracy=1523.5292676868185" "computed mass error=-1.0087293267747555" "SPLASH=splash10-002f-3222390000-d9c02d041b8111225603" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=663.10912254" "pubchem=5893" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N" "InChI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O" "dataset=Acetyl_CoA_NAD_mix.mzML" "standard=231: NAD" "retention time=5.0538311" "curatr spec id=spec391976" "scan number=2720" "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=2.1876570045614794" "computed normalized entropy=0.7302578484312117" "computed mass accuracy=1523.4219638078373" "computed mass error=-1.0086583889026315" "SPLASH=splash10-002f-3222390000-c9ad72b7b4a0646daab3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=133.0375077" "pubchem=83887" "SMILES=C([C@H](C(=O)O)N)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-/m1/s1" "computed SMILES=O=C(O)CC(N)C(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=241: D-ASPARTATE" "retention time=7.0472197" "curatr spec id=spec10435" "scan number=2999" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0712204825880987" "computed normalized entropy=0.6700718329953008" "computed mass accuracy=9.663891874259368" "computed mass error=-0.0012759135530302501" "SPLASH=splash10-0019-9700000000-ea23f36ec9e3d3439abd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.02833999" "pubchem=1175" "SMILES=C12=C(NC(=O)N1)NC(=O)NC2=O" "InChI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" "computed SMILES=OC=1N=C(O)C=2N=C(O)NC2N1" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=242: URATE" "retention time=7.4081715" "curatr spec id=spec10464" "scan number=3150" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7619575806513033" "computed normalized entropy=0.5544140139559554" "computed mass accuracy=6.6112969880919445" "computed mass error=-0.0011042185569749563" "SPLASH=splash10-01c0-3900000000-6c16fe8f9e6045486e9a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=232: L-GLUTAMINE" "retention time=5.0090804" "curatr spec id=spec10279" "scan number=2152" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1690046262177638" "computed normalized entropy=0.3902233308822733" "computed mass accuracy=8.60606156304374" "computed mass error=-0.0012484006069826137" "SPLASH=splash10-0002-0900000000-66af4d6fa8bb66d11b86" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=232: L-GLUTAMINE" "retention time=4.9223858" "curatr spec id=spec91966" "scan number=1660" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4138992596227984" "computed normalized entropy=0.42431347034833017" "computed mass accuracy=0.3423537531770553" "computed mass error=5.0352181006019237E-5" "SPLASH=splash10-001i-5900000000-c16f400245de122b3679" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=232: L-GLUTAMINE" "retention time=4.9613563" "curatr spec id=spec91975" "scan number=1673" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.72182209122453" "computed normalized entropy=0.6621030421160546" "computed mass accuracy=0.18318443724762454" "computed mass error=-2.694210596132507E-5" "SPLASH=splash10-001j-3900000000-c3b83d22ed5e5fba898e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=109.01974963" "pubchem=107812" "SMILES=C(CS(=O)O)N" "InChI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)" "computed SMILES=O=S(O)CCN" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=233: HYPOTAURINE" "retention time=4.1914715" "curatr spec id=spec91851" "scan number=1414" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1722415832201991" "computed normalized entropy=0.41374984544649235" "computed mass accuracy=2.9549697347780453" "computed mass error=3.251274909956692E-4" "SPLASH=splash10-03dl-7900000000-f39f49c191adb640bc1f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=348.04710038" "pubchem=8582" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=234: INOSINE 5&#39;-PHOSPHATE" "retention time=10.72829" "curatr spec id=spec10623" "scan number=4565" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5635413906434994" "computed normalized entropy=0.4857414438183616" "computed mass accuracy=0.43078204309259993" "computed mass error=-1.4949846001854894E-4" "SPLASH=splash10-004j-9100000000-41d8981d8c8461a9bd8d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=192.0270026" "pubchem=311" "SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=235: CITRATE" "retention time=11.669396" "curatr spec id=spec10666" "scan number=4966" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6965645442314337" "computed normalized entropy=0.5038359056911993" "computed mass accuracy=4.426796092614514" "computed mass error=-8.456016360014473E-4" "SPLASH=splash10-03dr-5900000000-7b7ffe43559419d22a99" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=192.0270026" "pubchem=311" "SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=235: CITRATE" "retention time=11.848598" "curatr spec id=spec10681" "scan number=5042" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6288682099682563" "computed normalized entropy=0.5125363813582483" "computed mass accuracy=4.440592936665764" "computed mass error=-8.482370820104279E-4" "SPLASH=splash10-03dr-5900000000-c74c8d789fbd99315d8d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=192.0270026" "pubchem=311" "SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=235: CITRATE" "retention time=11.891858" "curatr spec id=spec10687" "scan number=5061" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1109177564452284" "computed normalized entropy=0.5342413444451076" "computed mass accuracy=3.9472846585516375" "computed mass error=-7.540062599957764E-4" "SPLASH=splash10-03dr-4900000000-855a8cfd61ecdb1c2ddf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=192.0270026" "pubchem=311" "SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=235: CITRATE" "retention time=12.035084" "curatr spec id=spec10699" "scan number=5120" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6120965122513824" "computed normalized entropy=0.47875107909893916" "computed mass accuracy=4.529538998444195" "computed mass error=-8.652273820075607E-4" "SPLASH=splash10-03dr-5900000000-d5f7d78250748d2da033" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=192.0270026" "pubchem=311" "SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=235: CITRATE" "retention time=12.048361" "curatr spec id=spec10701" "scan number=5126" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.480459928457878" "computed normalized entropy=0.6308672255995214" "computed mass accuracy=4.330774503787723" "computed mass error=-8.272597789868996E-4" "SPLASH=splash10-01ox-2900000000-1a504fad0bcebcb66b3c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=192.0270026" "pubchem=311" "SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=235: CITRATE" "retention time=12.074734" "curatr spec id=spec10705" "scan number=5138" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0879084103757863" "computed normalized entropy=0.5551176077188803" "computed mass accuracy=4.210949756350431" "computed mass error=-8.043710840013318E-4" "SPLASH=splash10-03dr-4900000000-80d2e9e4dca50483dfbf" "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=IROA_PLATE_pos_1_A.mzML" "standard=236: L-THREONINE" "retention time=4.8299115" "curatr spec id=spec91950" "scan number=1628" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7256372191487648" "computed normalized entropy=0.5025170789497707" "computed mass accuracy=2.213542485833505" "computed mass error=2.6577071601252555E-4" "SPLASH=splash10-00di-9400000000-7e77b77438bfa3f51af9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=120.04359613" "pubchem=1044" "SMILES=C1=C2C(=NC=N1)N=CN2" "InChI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" "computed SMILES=N=1C=NC=2NC=NC2C1" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=237: PURINE" "retention time=3.2535734" "curatr spec id=spec91714" "scan number=1100" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.1470284730431579" "computed normalized entropy=0.057322173872730225" "computed mass accuracy=0.17902016521294653" "computed mass error=2.1670551006991445E-5" "SPLASH=splash10-00di-0900000000-b6d02fefe9e1d6bae688" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=120.04359613" "pubchem=1044" "SMILES=C1=C2C(=NC=N1)N=CN2" "InChI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" "computed SMILES=N=1C=NC=2NC=NC2C1" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=237: PURINE" "retention time=3.5840566" "curatr spec id=spec91755" "scan number=1212" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3708707058670819" "computed normalized entropy=0.11998240446815703" "computed mass accuracy=1.1953079355419434" "computed mass error=1.4469324101185066E-4" "SPLASH=splash10-00di-0900000000-a68f12d53e5500eb08e1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=309.10598119" "pubchem=439197" "SMILES=CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O" "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" "computed SMILES=O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=238: N-ACETYLNEURAMINATE" "retention time=6.6067558" "curatr spec id=spec10404" "scan number=2816" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.157386453819277" "computed normalized entropy=0.34733355959548323" "computed mass accuracy=0.4300029432631509" "computed mass error=1.3248340701466077E-4" "SPLASH=splash10-000i-9100000000-8d2a9e9583c9367518c6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=309.10598119" "pubchem=439197" "SMILES=CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O" "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" "computed SMILES=O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=238: N-ACETYLNEURAMINATE" "retention time=6.4187367" "curatr spec id=spec92176" "scan number=2170" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=4.517401758431786" "computed normalized entropy=0.8333866968921432" "computed mass accuracy=0.37495770612180246" "computed mass error=-1.1627931195334895E-4" "SPLASH=splash10-02mj-2920000000-4ee30501608b27999996" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.08479224" "pubchem=161166" "SMILES=C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N" "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" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "dataset=IROA_PLATE__ce_neg_1_A.mzML" "standard=239: L-KYNURENINE" "retention time=2.9272975" "curatr spec id=spec10104" "scan number=1264" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.823962081699663" "computed normalized entropy=0.7147020742910588" "computed mass accuracy=3.1261075243722023" "computed mass error=-6.473445579899817E-4" "SPLASH=splash10-00kg-1900000000-d0d84518d6351af6dfd4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.08479224" "pubchem=161166" "SMILES=C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N" "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" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=239: L-KYNURENINE" "retention time=2.8491407" "curatr spec id=spec91669" "scan number=962" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3914226326878905" "computed normalized entropy=0.6246138995626099" "computed mass accuracy=0.41370411366106624" "computed mass error=-8.650221298012184E-5" "SPLASH=splash10-006x-4900000000-85161f916c39147b85d5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.08479224" "pubchem=161166" "SMILES=C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N" "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" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "dataset=IROA_PLATE_pos_1_A.mzML" "standard=239: L-KYNURENINE" "retention time=4.0954327" "curatr spec id=spec91830" "scan number=1382" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.7017463578700234" "computed normalized entropy=0.6653821641758361" "computed mass accuracy=0.07690893745025985" "computed mass error=1.608105003469973E-5" "SPLASH=splash10-006x-4910000000-1c5e4f042853885649cf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=243.08552052" "pubchem=6175" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=243: Cytidine" "retention time=1.6957394" "curatr spec id=spec22986" "scan number=752" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=1.4839673471142016" "computed normalized entropy=0.43630732962313146" "computed mass accuracy=0.9403363506692791" "computed mass error=-2.2763475897136232E-4" "SPLASH=splash10-0a4i-1910000000-96b787bb9b2bc5735a45" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=243.08552052" "pubchem=6175" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "dataset=IROA_retest_neg_Mix_1.mzML" "standard=243: Cytidine" "retention time=1.9563304" "curatr spec id=spec208924" "scan number=878" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3173758658272376" "computed normalized entropy=0.39534664268189573" "computed mass accuracy=0.6808252205756622" "computed mass error=-1.6481286201042167E-4" "SPLASH=splash10-0a4i-1900000000-a28f76c7290f79161f72" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=243.08552052" "pubchem=6175" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "dataset=IROA_retest_neg_Mix_1.mzML" "standard=243: Cytidine" "retention time=2.4773892" "curatr spec id=spec208938" "scan number=1116" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3082236090122545" "computed normalized entropy=0.38463619196746807" "computed mass accuracy=1.0548527889770445" "computed mass error=-2.5535664201470354E-4" "SPLASH=splash10-0a4i-2900000000-88e7a9e7d4ab0e4bd148" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=243.08552052" "pubchem=6175" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "dataset=IROA_retest_neg_Mix_1.mzML" "standard=243: Cytidine" "retention time=2.6488963" "curatr spec id=spec208943" "scan number=1194" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3105930992010175" "computed normalized entropy=0.3933111233716288" "computed mass accuracy=0.9268722449341249" "computed mass error=-2.2437539797692807E-4" "SPLASH=splash10-0a4i-2900000000-6cda262112c05b7ca84e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=243.08552052" "pubchem=6175" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "dataset=IROA_retest_neg_Mix_1.mzML" "standard=243: Cytidine" "retention time=2.8240451" "curatr spec id=spec208949" "scan number=1277" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2980973823165691" "computed normalized entropy=0.38956113838532574" "computed mass accuracy=1.0448173803783138" "computed mass error=-2.5292729301895633E-4" "SPLASH=splash10-0a4i-2900000000-9989beabd0766644696b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=243.08552052" "pubchem=6175" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O" "dataset=IROA_retest_neg_Mix_1.mzML" "standard=243: Cytidine" "retention time=2.9994751" "curatr spec id=spec208955" "scan number=1358" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3053240911880195" "computed normalized entropy=0.3876475834299545" "computed mass accuracy=1.0422582271587886" "computed mass error=-2.523077789930994E-4" "SPLASH=splash10-0a4i-2900000000-5fb11b584a604fceedba" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=111.04326178" "pubchem=597" "SMILES=C1=C(NC(=O)N=C1)N" "InChI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" "computed SMILES=N=C1C=CN=C(O)N1" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=252: CYTOSINE" "retention time=1.4452721" "curatr spec id=spec22955" "scan number=640" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=0.9179994352389987" "computed normalized entropy=0.3176060078538788" "computed mass accuracy=13.103361073121704" "computed mass error=-0.001441822359993239" "SPLASH=splash10-03xr-8900000000-97f1e795bcca3c1f7ccb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=6306" "SMILES=CC[C@H](C)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)C(C)CC" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=253: Isoleucine" "retention time=2.7149039" "curatr spec id=spec23096" "scan number=1205" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=0.8316444016010938" "computed normalized entropy=0.3242342384584741" "computed mass accuracy=9.791331842693168" "computed mass error=-0.001273715967016642" "SPLASH=splash10-001i-0900000000-5970edf01110a8872db2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=105.04259308" "pubchem=5951" "SMILES=C([C@@H](C(=O)O)N)O" "InChI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CO" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=244: L-SERINE" "retention time=4.9366834" "curatr spec id=spec23332" "scan number=2170" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=1.2020670344747277" "computed normalized entropy=0.4554910653077681" "computed mass accuracy=14.538029857242465" "computed mass error=-0.0015124465579816615" "SPLASH=splash10-00di-9200000000-0cfa50fde71d35c7d4ff" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.09569128" "pubchem=9750" "SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N" "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" "computed SMILES=O=C(O)C(N)CCCNC(=N)O" "dataset=IROA_retest_pos_Mix_2.mzML" "standard=246: CITRULLINE" "retention time=5.0574186" "curatr spec id=spec186044" "scan number=1909" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7455396288127358" "computed normalized entropy=0.51838024246885" "computed mass accuracy=1.0410186135372028" "computed mass error=-1.8332627598738327E-4" "SPLASH=splash10-0bt9-1900000000-7c0ead54c84fdac2e12d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.09569128" "pubchem=9750" "SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N" "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" "computed SMILES=O=C(O)C(N)CCCNC(=N)O" "dataset=IROA_retest_pos_Mix_2.mzML" "standard=246: CITRULLINE" "retention time=5.0971204" "curatr spec id=spec186045" "scan number=1925" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.182585714353694" "computed normalized entropy=0.8059620584084277" "computed mass accuracy=1.473857939707985" "computed mass error=-2.91948585982027E-4" "SPLASH=splash10-0f6t-0900000000-7e69f46373bca846e13f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.09569128" "pubchem=9750" "SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N" "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" "computed SMILES=O=C(O)C(N)CCCNC(=N)O" "dataset=IROA_retest_pos_Mix_2.mzML" "standard=246: CITRULLINE" "retention time=5.5801274" "curatr spec id=spec186061" "scan number=2147" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.815742240242904" "computed normalized entropy=0.5573015467938022" "computed mass accuracy=0.01643633837021745" "computed mass error=2.894488005722451E-6" "SPLASH=splash10-0bt9-1900000000-e0aee22941ad81fe84f4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.09569128" "pubchem=9750" "SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N" "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" "computed SMILES=O=C(O)C(N)CCCNC(=N)O" "dataset=IROA_retest_pos_Mix_2.mzML" "standard=246: CITRULLINE" "retention time=5.9733994" "curatr spec id=spec186078" "scan number=2322" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7410247796261078" "computed normalized entropy=0.6787754988461661" "computed mass accuracy=2.0058333136402444" "computed mass error=-3.973245129884617E-4" "SPLASH=splash10-0f72-0900000000-2457f57ff54825ba0573" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.01466425" "pubchem=1123" "SMILES=C(CS(=O)(=O)O)N" "InChI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" "computed SMILES=O=S(=O)(O)CCN" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=247: TAURINE" "retention time=4.1859175" "curatr spec id=spec23254" "scan number=1847" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=1.0150230180372453" "computed normalized entropy=0.3846157514832097" "computed mass accuracy=11.14897491388194" "computed mass error=-0.0013825398449824888" "SPLASH=splash10-00di-4900000000-5a90329c2392dd13d054" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=178.04773804" "pubchem=7027" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O" "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" "computed SMILES=O=C1OC(CO)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=248: D-GLUCONO-1,5-LACTONE" "retention time=1.3318728" "curatr spec id=spec22944" "scan number=590" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=2.511244544122112" "computed normalized entropy=0.6718744031944356" "computed mass accuracy=2.6098056936407694" "computed mass error=-4.6204000000216183E-4" "SPLASH=splash10-004i-8900000000-ee0e87c2aa79f12780f4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=123.0320284" "pubchem=938" "SMILES=C1=CC(=CN=C1)C(=O)O" "InChI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" "computed SMILES=O=C(O)C=1C=NC=CC1" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=249: NICOTINATE" "retention time=5.3973974" "curatr spec id=spec23374" "scan number=2363" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=1.5536946157804505" "computed normalized entropy=0.6747609981962426" "computed mass accuracy=11.461887553842798" "computed mass error=-0.0013986179599925208" "SPLASH=splash10-00di-2900000000-826303875f75c7347568" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=268.08076948" "pubchem=6021" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" "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" "computed SMILES=OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_neg_1_B.mzML" "standard=250: INOSINE" "retention time=4.4295639" "curatr spec id=spec23287" "scan number=1952" "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=28.33" "author=Prasad Phapale" "computed spectral entropy=0.9131526225708989" "computed normalized entropy=0.3101278814171279" "computed mass accuracy=0.3312729037520663" "computed mass error=8.847424101077195E-5" "SPLASH=splash10-00kr-0980000000-2982a220e16d5889b348" "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=IROA_retest_neg_Mix_3.mzML" "standard=255: L-GLUTAMIC ACID" "retention time=1.633737" "curatr spec id=spec159221" "scan number=674" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1854766524917364" "computed normalized entropy=0.41842124419565574" "computed mass accuracy=8.285297755647143" "computed mass error=-0.0012100235910281754" "SPLASH=splash10-0ufs-0900000000-47366de9ee723eaf30e6" "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=IROA_retest_neg_Mix_3.mzML" "standard=255: L-GLUTAMIC ACID" "retention time=5.3076383" "curatr spec id=spec159266" "scan number=2125" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7378151741984559" "computed normalized entropy=0.30769282652507896" "computed mass accuracy=7.852412346837022" "computed mass error=-0.0011468034800259375" "SPLASH=splash10-0002-0900000000-535f79bf27a44454d493" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=439174" "SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_retest_neg_Mix_4.mzML" "standard=258: N-ACETYL-D-GLUCOSAMINE" "retention time=2.9493104" "curatr spec id=spec159554" "scan number=1373" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.936183690726627" "computed normalized entropy=0.6015092833865082" "computed mass accuracy=1.8092638522438145" "computed mass error=-3.9818688298964844E-4" "SPLASH=splash10-0pb9-9500000000-df1c38091fb2b2a5f087" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=439174" "SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_retest_neg_Mix_4.mzML" "standard=258: N-ACETYL-D-GLUCOSAMINE" "retention time=3.1231423" "curatr spec id=spec159556" "scan number=1455" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8738386199351518" "computed normalized entropy=0.5896182758270009" "computed mass accuracy=2.069716520506807" "computed mass error=-4.5550777699077116E-4" "SPLASH=splash10-0pb9-9400000000-c166ab511a822b3c1689" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=439174" "SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_retest_neg_Mix_4.mzML" "standard=258: N-ACETYL-D-GLUCOSAMINE" "retention time=3.4716836" "curatr spec id=spec159562" "scan number=1617" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.897562510422443" "computed normalized entropy=0.6232709888784289" "computed mass accuracy=2.0779296822799482" "computed mass error=-4.5731534399351403E-4" "SPLASH=splash10-0pb9-9500000000-3a8b73cebce1b578d6c8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=439174" "SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_retest_neg_Mix_4.mzML" "standard=258: N-ACETYL-D-GLUCOSAMINE" "retention time=3.9907341" "curatr spec id=spec159569" "scan number=1855" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9805263648900293" "computed normalized entropy=0.6152851096612661" "computed mass accuracy=1.5809538887071548" "computed mass error=-3.4793998898408063E-4" "SPLASH=splash10-0pb9-9500000000-f012225cd0e2ecf9eda8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=1088" "SMILES=CNCC(=O)O" "InChI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" "computed SMILES=O=C(O)CNC" "dataset=IROA_retest_pos_Mix_5.mzML" "standard=260: SARCOSINE" "retention time=4.9228033" "curatr spec id=spec159796" "scan number=1743" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3975376535714211" "computed normalized entropy=0.22186998891245852" "computed mass accuracy=5.00274929697558" "computed mass error=4.505246139956398E-4" "SPLASH=splash10-0006-9000000000-547c79ef76912de2d0e2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=1088" "SMILES=CNCC(=O)O" "InChI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" "computed SMILES=O=C(O)CNC" "dataset=IROA_retest_pos_Mix_5.mzML" "standard=260: SARCOSINE" "retention time=6.5080421" "curatr spec id=spec159812" "scan number=2329" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3489897319089252" "computed normalized entropy=0.6487269321450463" "computed mass accuracy=5.435262507040906" "computed mass error=4.894749779964513E-4" "SPLASH=splash10-0006-9000000000-07d21f0d228050755d7b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=1088" "SMILES=CNCC(=O)O" "InChI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)" "computed SMILES=O=C(O)CNC" "dataset=IROA_retest_pos_Mix_5.mzML" "standard=260: SARCOSINE" "retention time=5.1242912" "curatr spec id=spec186420" "scan number=1821" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.44684507029566795" "computed normalized entropy=0.19406234829507923" "computed mass accuracy=4.910871953639212" "computed mass error=4.42250521999199E-4" "SPLASH=splash10-0006-9000000000-87344662717551806303" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=196.05830272" "pubchem=10690" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O" "InChI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_ce_neg_1_C.mzML" "standard=261: GLUCONIC ACID" "retention time=6.0236272" "curatr spec id=spec15889" "scan number=2552" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.181108334319257" "computed normalized entropy=0.6040315474028769" "computed mass accuracy=4.409589526883095" "computed mass error=-8.600911720009208E-4" "SPLASH=splash10-004j-8900000000-ae47e57651e2a6f63d2f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=196.05830272" "pubchem=10690" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O" "InChI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_ce_neg_1_C.mzML" "standard=261: GLUCONIC ACID" "retention time=6.1700052" "curatr spec id=spec15911" "scan number=2612" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.621084843949956" "computed normalized entropy=0.6326332637106379" "computed mass accuracy=4.376175135882164" "computed mass error=-8.535737179897751E-4" "SPLASH=splash10-004j-8900000000-aa41b7b03b47fe74f0a0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.03342537" "pubchem=1188" "SMILES=C1=NC2=C(N1)C(=O)NC(=O)N2" "InChI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" "computed SMILES=OC=1N=C(O)C=2N=CNC2N1" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=276: XANTHINE" "retention time=5.7926846" "curatr spec id=spec17909" "scan number=2447" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3327447082222788" "computed normalized entropy=0.45263111840734216" "computed mass accuracy=8.179665592966385" "computed mass error=-0.0012353332930103988" "SPLASH=splash10-0udi-0900000000-da2a2f89ff8dc9b00aa1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.03342537" "pubchem=1188" "SMILES=C1=NC2=C(N1)C(=O)NC(=O)N2" "InChI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" "computed SMILES=OC=1N=C(O)C=2N=CNC2N1" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=276: XANTHINE" "retention time=5.9147483" "curatr spec id=spec17922" "scan number=2498" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7803023394117228" "computed normalized entropy=0.26996608214151907" "computed mass accuracy=7.936587756477381" "computed mass error=-0.001198622775007152" "SPLASH=splash10-0udi-0900000000-dc1941ca6e94d9be8ded" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=443.15533139" "pubchem=98792" "InChI=InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1" "computed SMILES=O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3NC2)C(=O)O" "dataset=IROA_retest_neg_Mix_7.mzML" "standard=277: DIHYDROFOLATE" "retention time=1.6643167" "curatr spec id=spec209348" "scan number=736" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.506471706692966" "computed normalized entropy=0.7786792169267963" "computed mass accuracy=1.0881199015063514" "computed mass error=4.8111062199041044E-4" "SPLASH=splash10-004i-1920000000-ab8cc1b9a8c934505023" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=240.0238492" "pubchem=67678" "SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CSSCC(N)C(=O)O" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=278: L-CYSTINE" "retention time=7.1375552" "curatr spec id=spec18002" "scan number=2999" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0593313501890083" "computed normalized entropy=0.5661257932496391" "computed mass accuracy=1.330886216640393" "computed mass error=-3.181034390138393E-4" "SPLASH=splash10-00di-5930000000-03d3d8b695f0f1b09b86" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=240.0238492" "pubchem=67678" "SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CSSCC(N)C(=O)O" "dataset=IROA_retest_neg_Mix_7.mzML" "standard=278: L-CYSTINE" "retention time=1.6349148" "curatr spec id=spec209344" "scan number=721" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.67732990432359" "computed normalized entropy=0.521091833168889" "computed mass accuracy=1.1105761689854174" "computed mass error=-2.6544581501752873E-4" "SPLASH=splash10-00di-5900000000-e82428832cad690839d3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=240.0238492" "pubchem=67678" "SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CSSCC(N)C(=O)O" "dataset=IROA_retest_neg_Mix_7.mzML" "standard=278: L-CYSTINE" "retention time=1.8105239" "curatr spec id=spec209349" "scan number=803" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1719755393392584" "computed normalized entropy=0.6518133964187744" "computed mass accuracy=0.9475294239509482" "computed mass error=-2.2647502100880956E-4" "SPLASH=splash10-00di-5910000000-e6cc6d1a4e9ee12ba250" "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=IROA_PLATE_pos_1_D.mzML" "standard=268: L-METHIONINE" "retention time=3.4409674" "curatr spec id=spec93736" "scan number=1154" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8421608896362915" "computed normalized entropy=0.5364495497333935" "computed mass accuracy=1.9647948896450167" "computed mass error=-2.948332519849828E-4" "SPLASH=splash10-0udi-3900000000-116ebcafe2b1aa128c9b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=135.05449516" "pubchem=190" "SMILES=C1=NC2=NC=NC(=C2N1)N" "InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "computed SMILES=N=1C=NC2=C(N=CNC12)N" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=270: ADENINE" "retention time=1.1826946" "curatr spec id=spec17478" "scan number=507" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7902110901157267" "computed normalized entropy=0.2789098434021944" "computed mass accuracy=9.928177048894169" "computed mass error=-0.001330831312003511" "SPLASH=splash10-001i-0900000000-77cfbd99380eefe257fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=135.05449516" "pubchem=190" "SMILES=C1=NC2=NC=NC(=C2N1)N" "InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "computed SMILES=N=1C=NC2=C(N=CNC12)N" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=270: ADENINE" "retention time=1.5765192" "curatr spec id=spec17539" "scan number=675" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1188988526788812" "computed normalized entropy=0.3871124361847841" "computed mass accuracy=9.830352101875139" "computed mass error=-0.001317718408984092" "SPLASH=splash10-001i-0900000000-36eb7ac5895eba833e63" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=135.05449516" "pubchem=190" "SMILES=C1=NC2=NC=NC(=C2N1)N" "InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "computed SMILES=N=1C=NC2=C(N=CNC12)N" "dataset=IROA_PLATE_pos_1_D.mzML" "standard=270: ADENINE" "retention time=1.7452071" "curatr spec id=spec93399" "scan number=586" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.23085578983787283" "computed normalized entropy=0.07582660156398713" "computed mass accuracy=2.4701173832724894" "computed mass error=-3.3608771596504994E-4" "SPLASH=splash10-000i-0900000000-b5a360b57cddb29a2e6c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=297.08956051" "pubchem=439176" "SMILES=CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O" "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" "computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=271: 5&#39;-METHYLTHIOADENOSINE" "retention time=1.1073034" "curatr spec id=spec17469" "scan number=474" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6413399971142523" "computed normalized entropy=0.19684499511598683" "computed mass accuracy=0.978252197709596" "computed mass error=-2.8964286201471623E-4" "SPLASH=splash10-001i-0900000000-4e6bf0cb39a1dbb3c4ce" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=297.08956051" "pubchem=439176" "SMILES=CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O" "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" "computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC" "dataset=IROA_PLATE_pos_1_D.mzML" "standard=271: 5&#39;-METHYLTHIOADENOSINE" "retention time=1.2179021" "curatr spec id=spec93308" "scan number=410" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7410977821098024" "computed normalized entropy=0.20523805858746508" "computed mass accuracy=1.20885573983738" "computed mass error=-3.603556360189941E-4" "SPLASH=splash10-000i-0900000000-2980f9c41a0323c369ab" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=242.09027155" "pubchem=5789" "SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O" "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" "computed SMILES=O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2)C" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=272: THYMIDINE" "retention time=1.0206269" "curatr spec id=spec17448" "scan number=437" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3556218547975147" "computed normalized entropy=0.6224904359136026" "computed mass accuracy=1.5884883561722796" "computed mass error=-3.829569229765184E-4" "SPLASH=splash10-0006-0790000000-174e1fd2d187e3f07cc7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=156.01710661" "pubchem=967" "SMILES=C1=C(NC(=O)NC1=O)C(=O)O" "InChI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" "computed SMILES=O=C(O)C=1N=C(O)N=C(O)C1" "dataset=IROA_PLATE_ce_neg_1_D.mzML" "standard=274: OROTATE" "retention time=5.3886953" "curatr spec id=spec17874" "scan number=2282" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2860898897336759" "computed normalized entropy=0.10097717855729517" "computed mass accuracy=8.45017125250454" "computed mass error=-0.0013098485460147913" "SPLASH=splash10-03di-0900000000-d348ecdd7adad9cc7188" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=279: L-ALANINE" "retention time=1.6409143" "curatr spec id=spec24661" "scan number=700" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6762214391254344" "computed normalized entropy=0.2636392945374458" "computed mass accuracy=17.76241411645027" "computed mass error=-0.0015637823109955207" "SPLASH=splash10-000i-9000000000-37c8ce4bfac068eda5bc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=IROA_PLATE_pos_1_E.mzML" "standard=279: L-ALANINE" "retention time=3.1281497" "curatr spec id=spec96815" "scan number=1053" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.307591790949326" "computed normalized entropy=0.49547684177818013" "computed mass accuracy=5.038057771619758" "computed mass error=4.537043489989401E-4" "SPLASH=splash10-00dl-9000000000-a65b69020b2e9735024c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=226.10659031" "pubchem=439224" "SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN" "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" "computed SMILES=O=C(O)C(N=C(O)CCN)CC1=CN=CN1" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=288: CARNOSINE" "retention time=5.222321" "curatr spec id=spec24872" "scan number=2228" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0291501545351323" "computed normalized entropy=0.5186958644464962" "computed mass accuracy=2.311764287518584" "computed mass error=-5.203753529769983E-4" "SPLASH=splash10-0ik9-0910000000-471da087ff0bb0e763d5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=122.04801281" "pubchem=936" "SMILES=C1=CC(=CN=C1)C(=O)N" "InChI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" "computed SMILES=N=C(O)C=1C=NC=CC1" "dataset=IROA_PLATE_pos_1_E.mzML" "standard=289: NICOTINAMIDE" "retention time=1.1864787" "curatr spec id=spec96250" "scan number=398" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4034223499854642" "computed normalized entropy=0.12866308218205944" "computed mass accuracy=0.42456452969296027" "computed mass error=5.224493300204358E-5" "SPLASH=splash10-00di-0900000000-d923597b52891b6ff825" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.05282342" "pubchem=8742" "SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O" "InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=290: SHIKIMATE" "retention time=6.2229688" "curatr spec id=spec24932" "scan number=2644" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6605413013470427" "computed normalized entropy=0.7030676469012574" "computed mass accuracy=6.009275629358817" "computed mass error=-0.001039872142001741" "SPLASH=splash10-01vo-9700000000-e000f7e6d5520f14f16a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.05282342" "pubchem=8742" "SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O" "InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "dataset=IROA_retest_neg_Mix_9.mzML" "standard=290: SHIKIMATE" "retention time=1.6141921" "curatr spec id=spec272079" "scan number=628" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.414022246687846" "computed normalized entropy=0.658927699289059" "computed mass accuracy=5.216618500364316" "computed mass error=-9.02707894994137E-4" "SPLASH=splash10-01vx-9500000000-6fa8360a2bc67a19b619" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.05282342" "pubchem=8742" "SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O" "InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "dataset=IROA_retest_neg_Mix_9.mzML" "standard=290: SHIKIMATE" "retention time=1.6885706" "curatr spec id=spec272087" "scan number=665" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7793202598147568" "computed normalized entropy=0.5674768113987689" "computed mass accuracy=4.006437594574194" "computed mass error=-6.211332939756176E-4" "SPLASH=splash10-0006-9200000000-2249ec9f180bf17f284a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.05282342" "pubchem=8742" "SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O" "InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "dataset=IROA_retest_neg_Mix_9.mzML" "standard=290: SHIKIMATE" "retention time=1.7898618" "curatr spec id=spec272100" "scan number=714" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4963551390606673" "computed normalized entropy=0.6966211653777875" "computed mass accuracy=5.5174308560274445" "computed mass error=-9.547615750022942E-4" "SPLASH=splash10-022l-9600000000-bf87706c06adf7b39c14" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.05282342" "pubchem=8742" "SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O" "InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "dataset=IROA_retest_neg_Mix_9.mzML" "standard=290: SHIKIMATE" "retention time=3.1785164" "curatr spec id=spec272232" "scan number=1258" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.457663311562402" "computed normalized entropy=0.763516036429592" "computed mass accuracy=5.3217393021055" "computed mass error=-9.208983899782197E-4" "SPLASH=splash10-01vo-9600000000-168321525208bd0046e1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.05282342" "pubchem=8742" "SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O" "InChI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(O)C(O)C(O)C1" "dataset=IROA_retest_neg_Mix_9.mzML" "standard=290: SHIKIMATE" "retention time=3.3545173" "curatr spec id=spec272252" "scan number=1339" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4272448587646878" "computed normalized entropy=0.7136442218412211" "computed mass accuracy=5.468930959154774" "computed mass error=-9.463689760025318E-4" "SPLASH=splash10-022l-9600000000-f7176e6d50f2cf726685" "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=IROA_PLATE_ce_neg_1_E.mzML" "standard=280: L-TRYPTOPHAN" "retention time=1.8374151" "curatr spec id=spec24681" "scan number=784" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0208535929421014" "computed normalized entropy=0.5730706145430402" "computed mass accuracy=3.52534593901886" "computed mass error=-7.159339010058829E-4" "SPLASH=splash10-0gi0-4940000000-633e3355b65b838f7c6e" "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=IROA_PLATE_pos_1_E.mzML" "standard=280: L-TRYPTOPHAN" "retention time=3.0009317" "curatr spec id=spec96780" "scan number=1010" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4254929631561188" "computed normalized entropy=0.3977913854057278" "computed mass accuracy=0.709574992603729" "computed mass error=-1.4553170800013504E-4" "SPLASH=splash10-000j-0900000000-1fbb9c31bed6de5d9783" "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=IROA_PLATE_ce_neg_1_E.mzML" "standard=281: URIDINE-5-MONOPHOSPHATE" "retention time=8.9946826" "curatr spec id=spec25148" "scan number=3794" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7322073898362231" "computed normalized entropy=0.49980940222158693" "computed mass accuracy=0.30550684055444494" "computed mass error=-9.868741398122438E-5" "SPLASH=splash10-004j-9200000000-41ed190163307f72ff3d" "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=IROA_PLATE_pos_1_E.mzML" "standard=281: URIDINE-5-MONOPHOSPHATE" "retention time=8.9654278" "curatr spec id=spec98587" "scan number=3040" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8957759374954068" "computed normalized entropy=0.40734681751881285" "computed mass accuracy=0.31343198653584164" "computed mass error=-1.0187888597101846E-4" "SPLASH=splash10-0002-9201000000-6caaa3b449edf0a65d2e" "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=IROA_PLATE_ce_neg_1_E.mzML" "standard=282: L-PROLINE" "retention time=1.5783297" "curatr spec id=spec24658" "scan number=674" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5955243736279237" "computed normalized entropy=0.21990891209680596" "computed mass accuracy=12.053921000449856" "computed mass error=-0.0013748060749918523" "SPLASH=splash10-03di-0900000000-ff912a3b117b51aab417" "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=IROA_PLATE_pos_1_E.mzML" "standard=282: L-PROLINE" "retention time=3.4792372" "curatr spec id=spec96902" "scan number=1172" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7430111918385083" "computed normalized entropy=0.2570642305124546" "computed mass accuracy=0.7179263045357012" "computed mass error=8.333019999895441E-5" "SPLASH=splash10-00di-9400000000-6dee6d07aae2efdcaeaa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=102.03169405" "pubchem=1112" "SMILES=C(CC(=O)O)C=O" "InChI=InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)" "computed SMILES=O=CCCC(=O)O" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=284: SUCCINATE SEMIALDEHYDE" "retention time=17.786223" "curatr spec id=spec25759" "scan number=7403" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7721067580838339" "computed normalized entropy=0.32199352775852325" "computed mass accuracy=14.839588363777475" "computed mass error=-0.0014991385319831352" "SPLASH=splash10-0udi-1900000000-8e73020f0f279e34cab4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=90.03169405" "pubchem=107689" "SMILES=C[C@@H](C(=O)O)O" "InChI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(O)C" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=285: (S)-LACTATE" "retention time=8.1832126" "curatr spec id=spec25094" "scan number=3454" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0389209504130468" "computed normalized entropy=0.4050454046551779" "computed mass accuracy=17.5639249319452" "computed mass error=-0.0015635907329851761" "SPLASH=splash10-000i-9000000000-ca12cdc5487fa26197b5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=244.0695361" "pubchem=6029" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" "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" "computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=286: URIDINE" "retention time=1.3097666" "curatr spec id=spec24636" "scan number=560" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1075860016043415" "computed normalized entropy=0.5569451336988324" "computed mass accuracy=1.2209893557112048" "computed mass error=-2.967760700016697E-4" "SPLASH=splash10-03di-1910000000-afc17394c38e5fd02915" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=339.99604989" "pubchem=172313" "SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O" "dataset=IROA_PLATE_ce_neg_1_E.mzML" "standard=287: FRUCTOSE 1,6-BIPHOSPHATE" "retention time=15.657205" "curatr spec id=spec25625" "scan number=6527" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7841060039739665" "computed normalized entropy=0.5195435794413379" "computed mass accuracy=3.619139207652304" "computed mass error=0.0012268520000020544" "SPLASH=splash10-0002-9110000000-8d34ffbaecec5bd84648" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=118.02660867" "pubchem=1110" "SMILES=C(CC(=O)O)C(=O)O" "InChI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "computed SMILES=O=C(O)CCC(=O)O" "dataset=IROA_PLATE_ce_neg_1_F" "standard=291: SUCCINATE" "retention time=8.3996605" "curatr spec id=spec27425" "scan number=3538" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.261307767085269" "computed normalized entropy=0.45492061515216237" "computed mass accuracy=11.682744817842472" "computed mass error=-0.0013670910309855344" "SPLASH=splash10-00di-9300000000-2e44a182c04b1c91a372" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_ce_neg_1_F" "standard=300: Guanosine" "retention time=1.7600147" "curatr spec id=spec26272" "scan number=748" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3494977510690587" "computed normalized entropy=0.3929827546551349" "computed mass accuracy=0.21786129253461817" "computed mass error=-6.145525696865661E-5" "SPLASH=splash10-0udi-1900000000-4720eb810a757c4a3384" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_ce_neg_1_F" "standard=300: Guanosine" "retention time=1.8205958" "curatr spec id=spec26283" "scan number=773" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.937780234747256" "computed normalized entropy=0.5542045028309694" "computed mass accuracy=0.15797872615337794" "computed mass error=-4.456332595736967E-5" "SPLASH=splash10-0udi-3910000000-d8a6bd35aff20ee58741" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_ce_neg_1_F" "standard=300: Guanosine" "retention time=1.9365951" "curatr spec id=spec26323" "scan number=824" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7659793327668966" "computed normalized entropy=0.2556901828407303" "computed mass accuracy=0.2845612768245115" "computed mass error=-8.027027206480852E-5" "SPLASH=splash10-0udi-0900000000-892cf7dae2dc87d11499" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=300: Guanosine" "retention time=3.027323" "curatr spec id=spec98149" "scan number=1016" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3496322727828521" "computed normalized entropy=0.09132019339901319" "computed mass accuracy=1.7045972147507844" "computed mass error=-4.842734440444474E-4" "SPLASH=splash10-0udi-0900000000-ceba9e45a453b4e96635" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=300: Guanosine" "retention time=2.8614385" "curatr spec id=spec101908" "scan number=960" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9421066292898361" "computed normalized entropy=0.45560696212492346" "computed mass accuracy=1.6143736393655812" "computed mass error=-4.941281169976719E-4" "SPLASH=splash10-00di-0920000000-5da07aed4dbf8d12000b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=283.09166852" "pubchem=6802" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=300: Guanosine" "retention time=3.027323" "curatr spec id=spec101954" "scan number=1016" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3496322727828521" "computed normalized entropy=0.09132019339901319" "computed mass accuracy=1.7045972147507844" "computed mass error=-4.842734440444474E-4" "SPLASH=splash10-0udi-0900000000-ceba9e45a453b4e96635" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=114.04292743" "pubchem=649" "SMILES=C1CNC(=O)NC1=O" "InChI=InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)" "computed SMILES=OC=1N=C(O)CCN1" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=301: 5,6-DIHYDROURACIL" "retention time=3.2704094" "curatr spec id=spec102005" "scan number=1100" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9504394020175714" "computed normalized entropy=0.3288294661131669" "computed mass accuracy=1.1430517035149452" "computed mass error=-1.5097038200906354E-4" "SPLASH=splash10-000x-9800000000-6b938eb43c3c880e1876" "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=IROA_PLATE_pos_1_F.mzML" "standard=292: L-PHENYLALANINE" "retention time=3.3052296" "curatr spec id=spec98214" "scan number=1112" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7210915157346942" "computed normalized entropy=0.2213229434179337" "computed mass accuracy=1.4572168135039483" "computed mass error=-2.42023330002894E-4" "SPLASH=splash10-00di-0900000000-3531d972baa91b7df35e" "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=IROA_PLATE_pos_1_F.mzML" "standard=292: L-PHENYLALANINE" "retention time=3.3052296" "curatr spec id=spec102013" "scan number=1112" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7210915157346942" "computed normalized entropy=0.2213229434179337" "computed mass accuracy=1.4572168135039483" "computed mass error=-2.42023330002894E-4" "SPLASH=splash10-00di-0900000000-3531d972baa91b7df35e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=112.02727737" "pubchem=1174" "SMILES=C1=CNC(=O)NC1=O" "InChI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" "computed SMILES=OC1=NC=CC(O)=N1" "dataset=IROA_PLATE_ce_neg_1_F" "standard=293: URACIL" "retention time=1.2172954" "curatr spec id=spec26116" "scan number=518" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0883711157911538" "computed normalized entropy=0.5233958704662285" "computed mass accuracy=12.651947258390855" "computed mass error=-0.0014046014309911925" "SPLASH=splash10-03xr-6900000000-52525b69fba57ad65328" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=134.02152329" "pubchem=222656" "SMILES=C([C@@H](C(=O)O)O)C(=O)O" "InChI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)CC(O)C(=O)O" "dataset=IROA_PLATE_ce_neg_1_F" "standard=294: (S)-MALATE" "retention time=8.5107077" "curatr spec id=spec27461" "scan number=3584" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8566519803404868" "computed normalized entropy=0.6006556067592328" "computed mass accuracy=10.365902108833772" "computed mass error=-0.001378798374020107" "SPLASH=splash10-01b9-4900000000-d92fe121ab2ddbc2ed60" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=134.02152329" "pubchem=222656" "SMILES=C([C@@H](C(=O)O)O)C(=O)O" "InChI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1" "computed SMILES=O=C(O)CC(O)C(=O)O" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=294: (S)-MALATE" "retention time=2.9422923" "curatr spec id=spec101927" "scan number=987" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5843068259092911" "computed normalized entropy=0.18152512171954194" "computed mass accuracy=7.447144941325409" "computed mass error=0.0011323866359873591" "SPLASH=splash10-0udi-0900000000-da8c7776bf5a667aeff0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=133.0375077" "pubchem=5960" "SMILES=C([C@@H](C(=O)O)N)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=IROA_PLATE_ce_neg_1_F" "standard=295: L-ASPARTATE" "retention time=6.7487459" "curatr spec id=spec27182" "scan number=2852" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4339775490735291" "computed normalized entropy=0.5171980746986227" "computed mass accuracy=10.268559064721453" "computed mass error=-0.0013557463110203116" "SPLASH=splash10-000i-9600000000-8aab5ffcd76878193ba2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=133.0375077" "pubchem=5960" "SMILES=C([C@@H](C(=O)O)N)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=IROA_PLATE_pos_1_F.mzML" "standard=295: L-ASPARTATE" "retention time=7.0441687" "curatr spec id=spec98962" "scan number=2374" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6208733744068464" "computed normalized entropy=0.43094579510507075" "computed mass accuracy=0.2687527532390229" "computed mass error=-3.60248949959896E-5" "SPLASH=splash10-00dr-9100000000-d44dca8c0786e2ba5bac" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=133.0375077" "pubchem=5960" "SMILES=C([C@@H](C(=O)O)N)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=IROA_PLATE_pos_1_F.mzML" "standard=295: L-ASPARTATE" "retention time=7.0441687" "curatr spec id=spec102767" "scan number=2374" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6208733744068464" "computed normalized entropy=0.43094579510507075" "computed mass accuracy=0.2687527532390229" "computed mass error=-3.60248949959896E-5" "SPLASH=splash10-00dr-9100000000-d44dca8c0786e2ba5bac" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=307.05693679" "pubchem=13945" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=CC(=N)N=C2O)CC1O" "dataset=IROA_PLATE_ce_neg_1_F" "standard=296: 2&#39;-DEOXYCYTIDINE 5&#39;-MONOPHOSPHATE" "retention time=8.6765358" "curatr spec id=spec27492" "scan number=3654" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.806405080155759" "computed normalized entropy=0.5260372192990135" "computed mass accuracy=0.0994329545987402" "computed mass error=-3.0431418963416945E-5" "SPLASH=splash10-004j-9400000000-bfb67c69781fb48716cc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=136.03851075" "pubchem=790" "SMILES=C1=NC2=C(N1)C(=O)N=CN2" "InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "computed SMILES=OC1=NC=NC=2NC=NC12" "dataset=IROA_PLATE_ce_neg_1_F" "standard=297: HYPOXANTHINE" "retention time=2.4490001" "curatr spec id=spec26449" "scan number=1046" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9750149452965625" "computed normalized entropy=0.3516623065929937" "computed mass accuracy=9.864177522914998" "computed mass error=-0.0013319589320133218" "SPLASH=splash10-000l-5900000000-0303b544f9754bb17d23" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=136.03851075" "pubchem=790" "SMILES=C1=NC2=C(N1)C(=O)N=CN2" "InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "computed SMILES=OC1=NC=NC=2NC=NC12" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=297: HYPOXANTHINE" "retention time=3.3223606" "curatr spec id=spec98217" "scan number=1118" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.28930311931686536" "computed normalized entropy=0.08987706735431807" "computed mass accuracy=1.8867216274965084" "computed mass error=-2.5856676197122397E-4" "SPLASH=splash10-000i-0900000000-2488312d044d6da046ae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=136.03851075" "pubchem=790" "SMILES=C1=NC2=C(N1)C(=O)N=CN2" "InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "computed SMILES=OC1=NC=NC=2NC=NC12" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=297: HYPOXANTHINE" "retention time=3.364142" "curatr spec id=spec98230" "scan number=1133" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.8621293874778755" "computed normalized entropy=0.6629154064152364" "computed mass accuracy=2.0058226343328482" "computed mass error=-3.189807779904186E-4" "SPLASH=splash10-0a4i-1900000000-c29dcb95e03f59416948" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=136.03851075" "pubchem=790" "SMILES=C1=NC2=C(N1)C(=O)N=CN2" "InChI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" "computed SMILES=OC1=NC=NC=2NC=NC12" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=297: HYPOXANTHINE" "retention time=3.3223606" "curatr spec id=spec102016" "scan number=1118" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.28930311931686536" "computed normalized entropy=0.08987706735431807" "computed mass accuracy=1.8867216274965084" "computed mass error=-2.5856676197122397E-4" "SPLASH=splash10-000i-0900000000-2488312d044d6da046ae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.06947653" "pubchem=586" "SMILES=CN(CC(=O)O)C(=N)N" "InChI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" "computed SMILES=O=C(O)CN(C(=N)N)C" "dataset=IROA_PLATE_ce_neg_1_F" "standard=298: CREATINE" "retention time=1.6495425" "curatr spec id=spec26240" "scan number=700" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5010151817999446" "computed normalized entropy=0.5193156131903597" "computed mass accuracy=10.754241742406814" "computed mass error=-0.0013987053040125375" "SPLASH=splash10-000i-9300000000-f14f5b4a8d5f0fb0c7fe" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.06947653" "pubchem=586" "SMILES=CN(CC(=O)O)C(=N)N" "InChI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" "computed SMILES=O=C(O)CN(C(=N)N)C" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=298: CREATINE" "retention time=3.2704094" "curatr spec id=spec98208" "scan number=1100" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9504394020175714" "computed normalized entropy=0.3288294661131669" "computed mass accuracy=1.1589212821005215" "computed mass error=-1.530663819835354E-4" "SPLASH=splash10-000x-9800000000-6b938eb43c3c880e1876" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=197.06880783" "pubchem=6047" "SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O" "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)/t6-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_ce_neg_1_F" "standard=299: 3,4-DIHYDROXY-L-PHENYLALANINE" "retention time=4.9061241" "curatr spec id=spec26879" "scan number=2090" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4837958655942844" "computed normalized entropy=0.6255952760340219" "computed mass accuracy=4.057310228378139" "computed mass error=-7.954792309874392E-4" "SPLASH=splash10-000i-0900000000-1785486bd24075dbf454" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=197.06880783" "pubchem=6047" "SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O" "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)/t6-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=299: 3,4-DIHYDROXY-L-PHENYLALANINE" "retention time=5.6395713" "curatr spec id=spec98710" "scan number=1892" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4619822991160207" "computed normalized entropy=0.5586882578563294" "computed mass accuracy=1.2276411052493776" "computed mass error=-2.4316604395835384E-4" "SPLASH=splash10-0udr-0900000000-d848e68b269d4155597c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=197.06880783" "pubchem=6047" "SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O" "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)/t6-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_pos_1_F.mzML" "standard=299: 3,4-DIHYDROXY-L-PHENYLALANINE" "retention time=5.6395713" "curatr spec id=spec102525" "scan number=1892" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4619822991160207" "computed normalized entropy=0.5586882578563294" "computed mass accuracy=1.2276411053928666" "computed mass error=-2.4316604398677555E-4" "SPLASH=splash10-0udr-0900000000-d848e68b269d4155597c" "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=IROA_PLATE_ce_neg_1_G.mzML" "standard=303: L-LYSINE" "retention time=5.5690452" "curatr spec id=spec28590" "scan number=2368" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8784976323500738" "computed normalized entropy=0.35353345463702746" "computed mass accuracy=8.454971925791018" "computed mass error=-0.0012267912720176355" "SPLASH=splash10-0002-0900000000-6ceebd2a5c069679f3ed" "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=IROA_PLATE_ce_neg_1_G.mzML" "standard=303: L-LYSINE" "retention time=5.652703" "curatr spec id=spec28611" "scan number=2402" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8675539312124437" "computed normalized entropy=0.3767738850790376" "computed mass accuracy=8.489020349135759" "computed mass error=-0.001231731555009219" "SPLASH=splash10-0002-0900000000-f756cda3ea099e32c4c1" "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=IROA_PLATE_pos_1_G.mzML" "standard=303: L-LYSINE" "retention time=5.7694764" "curatr spec id=spec103640" "scan number=1940" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4893144750788665" "computed normalized entropy=0.40104633714583915" "computed mass accuracy=1.5717659281393812" "computed mass error=-2.3122652899587592E-4" "SPLASH=splash10-001i-9700000000-33f1664f03264a4ff530" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.01643791" "pubchem=444305" "SMILES=[C@@H]([C@H](C(=O)O)O)(C(=O)O)O" "InChI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1" "computed SMILES=O=C(O)C(O)C(O)C(=O)O" "dataset=IROA_PLATE_ce_neg_1_G.mzML" "standard=312: (R,R)-TARTARIC ACID" "retention time=8.5574367" "curatr spec id=spec29150" "scan number=3602" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7648426285493324" "computed normalized entropy=0.5891189423464764" "computed mass accuracy=8.591316432806982" "computed mass error=-0.0012801738629946158" "SPLASH=splash10-0072-9600000000-4c3695a7b53403a1b6aa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_neg_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=1.6390442" "curatr spec id=spec160595" "scan number=684" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5531669753804802" "computed normalized entropy=0.6745318468821063" "computed mass accuracy=0.4019413994519386" "computed mass error=1.338663660135353E-4" "SPLASH=splash10-004i-9400000000-c20659961c9207a2ae68" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_neg_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=1.8178994" "curatr spec id=spec160596" "scan number=772" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2980863487441288" "computed normalized entropy=0.743466446488735" "computed mass accuracy=0.4624145488433419" "computed mass error=1.5400692507228086E-4" "SPLASH=splash10-004i-9400000000-1a7eb3e1efe99ce8d482" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=1.8424413" "curatr spec id=spec186549" "scan number=641" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3800616671894024" "computed normalized entropy=0.6280931323199127" "computed mass accuracy=0.23897971149632546" "computed mass error=8.007348804994763E-5" "SPLASH=splash10-00di-3900000000-f1311806b6dac8001ed1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=1.8914035" "curatr spec id=spec186550" "scan number=665" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5046496961478721" "computed normalized entropy=0.6534610602344254" "computed mass accuracy=0.028685868258029792" "computed mass error=-9.611597988623544E-6" "SPLASH=splash10-00di-2900000000-5027b6680a7a3c6bbb3e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=2.1708411" "curatr spec id=spec186557" "scan number=775" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0235073945150333" "computed normalized entropy=0.4268357363750038" "computed mass accuracy=0.7297317001051562" "computed mass error=-2.445065549636638E-4" "SPLASH=splash10-00di-3900000000-7c758fa94d9e58501f7f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=5.6014672" "curatr spec id=spec186619" "scan number=1929" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.012681786911387" "computed normalized entropy=0.365247747993908" "computed mass accuracy=0.9070324183395406" "computed mass error=-3.0391352396463844E-4" "SPLASH=splash10-00di-3900000000-381256790da8bb233110" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=5.7807303" "curatr spec id=spec186622" "scan number=1999" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8890421504304158" "computed normalized entropy=0.3282960375212264" "computed mass accuracy=0.7241783719467948" "computed mass error=-2.4264583800004402E-4" "SPLASH=splash10-00di-2900000000-cd5ed12fcc38826cd396" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=6.4856088" "curatr spec id=spec186636" "scan number=2284" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.979962117118928" "computed normalized entropy=0.34588363039260195" "computed mass accuracy=1.208247133477667" "computed mass error=-4.048394810638456E-4" "SPLASH=splash10-00di-3900000000-d0c7960a33d622dbdb48" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=334.05660244" "pubchem=14180" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N" "InChI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" "computed SMILES=O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O" "dataset=IROA_retest_pos_Mix_10.mzML" "standard=313: NICOTINAMIDE MONONUCLEOTIDE" "retention time=6.6615243" "curatr spec id=spec186640" "scan number=2351" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9495921039051901" "computed normalized entropy=0.3702186560302994" "computed mass accuracy=0.9831523103257477" "computed mass error=-3.2941850196266387E-4" "SPLASH=splash10-00di-2900000000-c238fae4cf735f1a7072" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=441.13968133" "pubchem=6037" "SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N" "InChI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1" "computed SMILES=O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O" "dataset=IROA_PLATE_ce_neg_1_G.mzML" "standard=314: Folic acid" "retention time=14.203718" "curatr spec id=spec30114" "scan number=5928" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.8829710297909696" "computed normalized entropy=0.781530290065674" "computed mass accuracy=1.8997152276831644" "computed mass error=8.361278210031742E-4" "SPLASH=splash10-03fv-0329200000-f2004eab6feaf5a49007" "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=IROA_PLATE_ce_neg_1_F" "standard=304: L-TYROSINE" "retention time=2.1775749" "curatr spec id=spec26382" "scan number=926" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7374815116713647" "computed normalized entropy=0.5108440695147961" "computed mass accuracy=3.2963571598375916" "computed mass error=5.408352839992858E-4" "SPLASH=splash10-01ot-1900000000-61768ead76352110a3c0" "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=IROA_PLATE_ce_neg_1_G.mzML" "standard=304: L-TYROSINE" "retention time=2.7857064" "curatr spec id=spec28025" "scan number=1190" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8750211864517443" "computed normalized entropy=0.568905944888257" "computed mass accuracy=4.964749681178148" "computed mass error=-8.939812420010185E-4" "SPLASH=splash10-01q9-1900000000-616f70424a7390866bdb" "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=IROA_PLATE_pos_1_G.mzML" "standard=304: L-TYROSINE" "retention time=4.4938323" "curatr spec id=spec103377" "scan number=1508" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6631080044585935" "computed normalized entropy=0.431959544543154" "computed mass accuracy=0.2643796222351797" "computed mass error=-4.8138538005559894E-5" "SPLASH=splash10-00kr-0900000000-f9a98b2252619c4a15f1" "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=IROA_PLATE_ce_neg_1_G.mzML" "standard=306: L-ASPARAGINE" "retention time=4.298874" "curatr spec id=spec28318" "scan number=1832" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.991402304735221" "computed normalized entropy=0.6763265663936359" "computed mass accuracy=9.737513232877458" "computed mass error=-0.0012760518379764108" "SPLASH=splash10-03di-4900000000-d22d39ea78ca3321eb6b" "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=IROA_PLATE_pos_1_G.mzML" "standard=306: L-ASPARAGINE" "retention time=5.2090614" "curatr spec id=spec103531" "scan number=1750" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9179937621969285" "computed normalized entropy=0.5068439871526685" "computed mass accuracy=0.36540515588427547" "computed mass error=-4.862107294911766E-5" "SPLASH=splash10-00dr-9300000000-52e67d7520cee3c6bb62" "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=IROA_PLATE_ce_neg_1_G.mzML" "standard=307: L-VALINE" "retention time=1.7705233" "curatr spec id=spec27828" "scan number=753" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8651488725030272" "computed normalized entropy=0.5483800741936166" "computed mass accuracy=12.250248103054272" "computed mass error=-0.0014218897359938865" "SPLASH=splash10-014i-1900000000-469f477aa03fa1cbf7bc" "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=IROA_PLATE_ce_neg_1_G.mzML" "standard=307: L-VALINE" "retention time=1.8250604" "curatr spec id=spec27832" "scan number=776" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.45182784538228893" "computed normalized entropy=0.19622634001976372" "computed mass accuracy=12.11832375107023" "computed mass error=-0.0014065774249871765" "SPLASH=splash10-014i-0900000000-f6e7415acc13356735e1" "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=IROA_PLATE_pos_1_G.mzML" "standard=307: L-VALINE" "retention time=3.129318" "curatr spec id=spec103039" "scan number=1052" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8307642627618231" "computed normalized entropy=0.2728717819478567" "computed mass accuracy=0.31870282564954044" "computed mass error=3.76344350030422E-5" "SPLASH=splash10-00di-9100000000-a20b0feafa110eb9d2d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=12647" "SMILES=C(CO)[C@@H](C(=O)O)N" "InChI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" "computed SMILES=O=C(O)C(N)CCO" "dataset=IROA_PLATE_ce_neg_1_G.mzML" "standard=309: HOMOSERINE" "retention time=2.8854704" "curatr spec id=spec28043" "scan number=1232" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8147435384488537" "computed normalized entropy=0.5960683737991596" "computed mass accuracy=11.76060333243969" "computed mass error=-0.0013883342699898549" "SPLASH=splash10-014j-7900000000-bb093ec82759f97ebbcd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=12647" "SMILES=C(CO)[C@@H](C(=O)O)N" "InChI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" "computed SMILES=O=C(O)C(N)CCO" "dataset=IROA_PLATE_pos_1_G.mzML" "standard=309: HOMOSERINE" "retention time=4.6552505" "curatr spec id=spec103412" "scan number=1563" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2057721811029745" "computed normalized entropy=0.3618541951494977" "computed mass accuracy=1.17157950263954" "computed mass error=1.4066646600952026E-4" "SPLASH=splash10-00di-9200000000-8d1e82fec84a0809c263" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=169.07389321" "pubchem=1054" "SMILES=CC1=NC=C(C(=C1O)CO)CO" "InChI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" "computed SMILES=OC=1C(=NC=C(C1CO)CO)C" "dataset=IROA_PLATE_ce_neg_1_G.mzML" "standard=310: PYRIDOXINE" "retention time=1.7682691" "curatr spec id=spec27827" "scan number=752" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8534721626488637" "computed normalized entropy=0.5562300143911065" "computed mass accuracy=6.4854254822224116" "computed mass error=-0.0010899764530165612" "SPLASH=splash10-0uxr-0900000000-b487d577b029889873f2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=169.07389321" "pubchem=1054" "SMILES=CC1=NC=C(C(=C1O)CO)CO" "InChI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" "computed SMILES=OC=1C(=NC=C(C1CO)CO)C" "dataset=IROA_PLATE_pos_1_G.mzML" "standard=310: PYRIDOXINE" "retention time=2.0466813" "curatr spec id=spec102796" "scan number=686" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.859496513692809" "computed normalized entropy=0.28230914085018455" "computed mass accuracy=2.641333891500574" "computed mass error=-4.4923996995294146E-4" "SPLASH=splash10-0udi-0900000000-f5d8d999ced1fb49f5ff" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=331.06817017" "pubchem=12599" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "dataset=IROA_PLATE_ce_neg_1_G.mzML" "standard=311: DAMP" "retention time=8.9142449" "curatr spec id=spec29219" "scan number=3752" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7000265526347766" "computed normalized entropy=0.4950590818784544" "computed mass accuracy=0.17173227228831286" "computed mass error=5.6682117019590805E-5" "SPLASH=splash10-004j-9800000000-389a6c3ad32acdf42719" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=331.06817017" "pubchem=12599" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "dataset=IROA_PLATE_pos_1_G.mzML" "standard=311: DAMP" "retention time=8.9508941" "curatr spec id=spec104275" "scan number=3033" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9139569001983172" "computed normalized entropy=0.21814611381468166" "computed mass accuracy=0.005868494737047791" "computed mass error=-1.948782994531939E-6" "SPLASH=splash10-000i-1900000000-a0db771b6834617f4513" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.02191722" "pubchem=1198" "SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O" "InChI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" "computed SMILES=O=C(O)CC(C(=O)O)C(O)C(=O)O" "dataset=IROA_PLATE_neg_1_H.mzML" "standard=315: Isocitric acid" "retention time=12.960528" "curatr spec id=spec32456" "scan number=5566" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.161376250015181" "computed normalized entropy=0.618152888852519" "computed mass accuracy=83739.38022551814" "computed mass error=15.99581059369902" "SPLASH=splash10-03k9-2900000000-6eb9666bf72e02ab431d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=174.01643791" "pubchem=444212" "SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O" "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+" "computed SMILES=O=C(O)C=C(C(=O)O)CC(=O)O" "dataset=IROA_retest_neg_Mix_12.mzML" "standard=324: TRANS-ACONITATE" "retention time=1.728087" "curatr spec id=spec209399" "scan number=711" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7715039845083247" "computed normalized entropy=0.2923407444963692" "computed mass accuracy=5.893207546202563" "computed mass error=-0.0010195728899873302" "SPLASH=splash10-000i-9200000000-37f09500889ec80d1b8c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.01643791" "pubchem=444212" "SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O" "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+" "computed SMILES=O=C(O)C=C(C(=O)O)CC(=O)O" "dataset=IROA_retest_neg_Mix_12.mzML" "standard=324: TRANS-ACONITATE" "retention time=1.7903742" "curatr spec id=spec209402" "scan number=741" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0854216616118393" "computed normalized entropy=0.7902146111831029" "computed mass accuracy=5.990720483161642" "computed mass error=-0.0010364433209986146" "SPLASH=splash10-000i-9300000000-a8d276a758a0f53deb61" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=439281" "SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=325: N-ACETYL-D-MANNOSAMINE" "retention time=1.9233815" "curatr spec id=spec103043" "scan number=650" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4953425707024275" "computed normalized entropy=0.3595538851970911" "computed mass accuracy=2.4659935001414413" "computed mass error=-6.018961259712796E-4" "SPLASH=splash10-0006-0190000000-3726aa0af253189ba206" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=5958" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_1_H.mzML" "standard=326: D-GLUCOSE-6-PHOSPHATE" "retention time=8.3767133" "curatr spec id=spec32095" "scan number=3614" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0900886995092178" "computed normalized entropy=0.30419504353976196" "computed mass accuracy=0.34748897170822785" "computed mass error=-9.00074109608795E-5" "SPLASH=splash10-0002-9000000000-edee76488c308176d1c6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=5958" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=326: D-GLUCOSE-6-PHOSPHATE" "retention time=8.5715689" "curatr spec id=spec104247" "scan number=2908" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.35777670502294" "computed normalized entropy=0.7443762547186299" "computed mass accuracy=1.1767287615668474" "computed mass error=-3.2720498194294123E-4" "SPLASH=splash10-004j-7960000000-63d8b7c81e41647a1d88" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=5958" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=326: D-GLUCOSE-6-PHOSPHATE" "retention time=8.5916874" "curatr spec id=spec104255" "scan number=2915" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.658854606059262" "computed normalized entropy=0.743672518495264" "computed mass accuracy=2.0072431783988147" "computed mass error=-5.239636750502541E-4" "SPLASH=splash10-002b-7920000000-705e947b6fa3cfd27ae3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=105.07897859" "pubchem=8113" "SMILES=C(CO)NCCO" "InChI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" "computed SMILES=OCCNCCO" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=317: DIETHANOLAMINE" "retention time=2.3830892" "curatr spec id=spec103146" "scan number=806" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1613596808964959" "computed normalized entropy=0.4527807449757461" "computed mass accuracy=1.2264990588879894" "computed mass error=1.3011485100378195E-4" "SPLASH=splash10-0abi-9500000000-52da751a9d4d0ced7233" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=64956" "SMILES=CC(CN)C(=O)O" "InChI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)" "computed SMILES=O=C(O)C(C)CN" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=318: 3-AMINOISOBUTANOATE" "retention time=4.2534462" "curatr spec id=spec103483" "scan number=1436" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4437966009053458" "computed normalized entropy=0.49951934278386817" "computed mass accuracy=2.460130795790283" "computed mass error=2.5602792899803717E-4" "SPLASH=splash10-0udr-9600000000-c548cc191014bef0ee31" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.05382646" "pubchem=763" "SMILES=C(C(=O)O)N=C(N)N" "InChI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" "computed SMILES=O=C(O)CNC(=N)N" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=321: GUANIDINOACETATE" "retention time=1.5931024" "curatr spec id=spec102975" "scan number=538" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.723882869972985" "computed normalized entropy=0.5291073637185205" "computed mass accuracy=0.20538447869605697" "computed mass error=-2.4247913003705435E-5" "SPLASH=splash10-014i-6900000000-81ff08e4a192f27184b3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.05382646" "pubchem=763" "SMILES=C(C(=O)O)N=C(N)N" "InChI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" "computed SMILES=O=C(O)CNC(=N)N" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=321: GUANIDINOACETATE" "retention time=3.8489841" "curatr spec id=spec103407" "scan number=1300" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.132269291219256" "computed normalized entropy=0.5905061656906582" "computed mass accuracy=1.6869792386335387" "computed mass error=-2.3624930997812044E-4" "SPLASH=splash10-0006-0900000000-9d74d4125f8fad0f0889" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=113.05891184" "pubchem=588" "SMILES=CN1CC(=O)N=C1N" "InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "computed SMILES=N=C1N=C(O)CN1C" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=322: CREATININE" "retention time=1.1746512" "curatr spec id=spec102898" "scan number=394" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2914542706722458" "computed normalized entropy=0.09898465301351071" "computed mass accuracy=2.3344578552828623" "computed mass error=-3.175978839919935E-4" "SPLASH=splash10-000i-0900000000-2726019cd677f9b1f4fa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=113.05891184" "pubchem=588" "SMILES=CN1CC(=O)N=C1N" "InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "computed SMILES=N=C1N=C(O)CN1C" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=322: CREATININE" "retention time=1.2564836" "curatr spec id=spec102920" "scan number=422" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4129493152539228" "computed normalized entropy=0.1609970637637103" "computed mass accuracy=0.651143855759186" "computed mass error=-7.427344900179378E-5" "SPLASH=splash10-03di-0900000000-245749db6e6030d2fe0e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=113.05891184" "pubchem=588" "SMILES=CN1CC(=O)N=C1N" "InChI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "computed SMILES=N=C1N=C(O)CN1C" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=322: CREATININE" "retention time=1.4304098" "curatr spec id=spec102944" "scan number=482" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4411847683108903" "computed normalized entropy=0.1526394544596639" "computed mass accuracy=0.26466108457126447" "computed mass error=-3.0188872997882754E-5" "SPLASH=splash10-03di-0900000000-f4bf8c7f1b8edcf220b9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=246.10044231" "pubchem=439917" "SMILES=CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_1_H.mzML" "standard=323: N-ACETYL-D-TRYPTOPHAN" "retention time=5.1841479" "curatr spec id=spec31745" "scan number=2265" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2222540169344964" "computed normalized entropy=0.6355639099497484" "computed mass accuracy=0.6034803641926748" "computed mass error=-1.479088240046167E-4" "SPLASH=splash10-0fk9-9370000000-705a2d30d7f588f4ccbd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=246.10044231" "pubchem=439917" "SMILES=CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=323: N-ACETYL-D-TRYPTOPHAN" "retention time=5.15603" "curatr spec id=spec103644" "scan number=1738" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.402319956533737" "computed normalized entropy=0.5194235844227177" "computed mass accuracy=1.6352724129099478" "computed mass error=-4.0408777397260565E-4" "SPLASH=splash10-052r-0920000000-a3c9299de9900a66e9b5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=246.10044231" "pubchem=439917" "SMILES=CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_1_H.mzML" "standard=323: N-ACETYL-D-TRYPTOPHAN" "retention time=5.2088547" "curatr spec id=spec103654" "scan number=1756" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.4178073386732875" "computed normalized entropy=0.6967616480317398" "computed mass accuracy=1.8928943109869711" "computed mass error=-5.093573229828507E-4" "SPLASH=splash10-014i-2980000000-2f357f4cbf6e0b94f50d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=190.09535693" "pubchem=439283" "SMILES=C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N" "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)/t4-,5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=327: LL-2,6-DIAMINOHEPTANEDIOATE" "retention time=5.6803976" "curatr spec id=spec33330" "scan number=2474" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3496589044084604" "computed normalized entropy=0.5918101125985668" "computed mass accuracy=4.0648696817404195" "computed mass error=-7.686152830217452E-4" "SPLASH=splash10-002r-0900000000-41fd28e91b2393ecc519" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=190.09535693" "pubchem=439283" "SMILES=C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N" "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)/t4-,5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=327: LL-2,6-DIAMINOHEPTANEDIOATE" "retention time=1.0917022" "curatr spec id=spec104284" "scan number=365" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1308882808718175" "computed normalized entropy=0.5086071316323223" "computed mass accuracy=17.288997018073722" "computed mass error=0.003598406983996938" "SPLASH=splash10-052b-1940000000-4ac2930329cff865bac7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=190.09535693" "pubchem=439283" "SMILES=C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N" "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)/t4-,5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCC(N)C(=O)O" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=327: LL-2,6-DIAMINOHEPTANEDIOATE" "retention time=6.0055212" "curatr spec id=spec105581" "scan number=2018" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.187575155036589" "computed normalized entropy=0.4924030784187116" "computed mass accuracy=1.7521181342420722" "computed mass error=-3.348338019861785E-4" "SPLASH=splash10-004i-1900000000-ccfed3e06f1474d79c39" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0647255" "pubchem=2153" "SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2" "InChI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" "computed SMILES=O=C1C=2N=CNC2N(C(=O)N1C)C" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=336: THEOPHYLLINE" "retention time=2.1169075" "curatr spec id=spec32832" "scan number=932" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6863823468059718" "computed normalized entropy=0.26008618270753436" "computed mass accuracy=5.154513017704403" "computed mass error=-9.229491969904302E-4" "SPLASH=splash10-004i-0900000000-47e376e040c55ba33425" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0647255" "pubchem=2153" "SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2" "InChI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" "computed SMILES=O=C1C=2N=CNC2N(C(=O)N1C)C" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=336: THEOPHYLLINE" "retention time=1.9295675" "curatr spec id=spec104464" "scan number=651" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8594020579630723" "computed normalized entropy=0.23297103325093596" "computed mass accuracy=1.7454693438943996" "computed mass error=-3.1605507598442273E-4" "SPLASH=splash10-001i-0900000000-02fc2c238c8c12a48540" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=857" "SMILES=CC(C)CC(C(=O)O)N" "InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "computed SMILES=O=C(O)C(N)CC(C)C" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=337: LEUCINE" "retention time=1.7190769" "curatr spec id=spec32766" "scan number=758" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3574023467928549" "computed normalized entropy=0.1354280343902039" "computed mass accuracy=9.829166439678767" "computed mass error=-0.0012786376730105076" "SPLASH=splash10-001i-0900000000-83988d791216f40d3263" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=857" "SMILES=CC(C)CC(C(=O)O)N" "InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "computed SMILES=O=C(O)C(N)CC(C)C" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=337: LEUCINE" "retention time=2.5625172" "curatr spec id=spec32904" "scan number=1131" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9711687726948316" "computed normalized entropy=0.3241841005847576" "computed mass accuracy=9.619931615450263" "computed mass error=-0.001251419398016651" "SPLASH=splash10-001i-0900000000-1dd4ba6c5ed1dff8eef7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=857" "SMILES=CC(C)CC(C(=O)O)N" "InChI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "computed SMILES=O=C(O)C(N)CC(C)C" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=337: LEUCINE" "retention time=2.2808114" "curatr spec id=spec104543" "scan number=770" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.38361732598683806" "computed normalized entropy=0.13272248628185612" "computed mass accuracy=1.4694141823876172" "computed mass error=-1.941121269908308E-4" "SPLASH=splash10-000i-9000000000-323accd76f1d5669015f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.06880783" "pubchem=92136" "SMILES=C(C[C@@H](C(=O)O)N)CC(=O)O" "InChI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" "computed SMILES=O=C(O)CCCC(N)C(=O)O" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=328: ALPHA-AMINOADIPATE" "retention time=6.7398282" "curatr spec id=spec33469" "scan number=2924" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6227356954634298" "computed normalized entropy=0.5727545011277596" "computed mass accuracy=6.80469163280266" "computed mass error=-0.001089161954979545" "SPLASH=splash10-03xu-1900000000-42bc391ddb96c6a4df85" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.06880783" "pubchem=92136" "SMILES=C(C[C@@H](C(=O)O)N)CC(=O)O" "InChI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1" "computed SMILES=O=C(O)CCCC(N)C(=O)O" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=328: ALPHA-AMINOADIPATE" "retention time=7.1282682" "curatr spec id=spec105888" "scan number=2404" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.48393199491325" "computed normalized entropy=0.43213090397514575" "computed mass accuracy=1.8792295147243898" "computed mass error=-3.04577587996846E-4" "SPLASH=splash10-00ke-7900000000-7e238452c25822da1997" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=227.0906059" "pubchem=13711" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=329: DEOXYCYTIDINE" "retention time=1.51398" "curatr spec id=spec32734" "scan number=668" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9587635453874523" "computed normalized entropy=0.3149142648803662" "computed mass accuracy=1.2539058655564106" "computed mass error=-2.834868579952854E-4" "SPLASH=splash10-0006-9100000000-8bc0e0d97064e53092c1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=227.0906059" "pubchem=13711" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=329: DEOXYCYTIDINE" "retention time=1.3500612" "curatr spec id=spec104343" "scan number=453" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5074658578637496" "computed normalized entropy=0.14920211940647576" "computed mass accuracy=1.9451706668436914" "computed mass error=-4.436884459835255E-4" "SPLASH=splash10-03di-0900000000-007670cceef41eec5520" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=227.0906059" "pubchem=13711" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2" "dataset=IROA_PLATE_pos_2_A.mzML" "standard=329: DEOXYCYTIDINE" "retention time=1.544668" "curatr spec id=spec104381" "scan number=520" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0276093721210524" "computed normalized entropy=0.2480270230111609" "computed mass accuracy=2.7162390129775473" "computed mass error=-6.792747289523504E-4" "SPLASH=splash10-001i-0910000000-b8f34dfad4057d627824" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=259.04570341" "pubchem=440997" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=331: D-GLUCOSAMINE 6-PHOSPHATE" "retention time=8.1890547" "curatr spec id=spec33658" "scan number=3539" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3128948065689163" "computed normalized entropy=0.3535396063375913" "computed mass accuracy=0.5699935763839368" "computed mass error=-1.470801620371276E-4" "SPLASH=splash10-0002-9000000000-bb7631a98da39aaa5922" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.01643791" "pubchem=439655" "SMILES=[C@H]([C@@H](C(=O)O)O)(C(=O)O)O" "InChI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1" "computed SMILES=O=C(O)C(O)C(O)C(=O)O" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=332: (S,S)-TARTARIC ACID" "retention time=8.3951576" "curatr spec id=spec33689" "scan number=3626" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.799537372972438" "computed normalized entropy=0.6351577359141267" "computed mass accuracy=7.9660325677713315" "computed mass error=-0.0011870023809876784" "SPLASH=splash10-0072-9600000000-bd012a8c21d5b2e367b0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.03717336" "pubchem=439774" "SMILES=C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O" "InChI=InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1" "computed SMILES=O=C(O)C1=CC(=O)C(O)C(O)C1" "dataset=IROA_PLATE_neg_2_A.mzML" "standard=333: 3-DEHYDROSHIKIMATE" "retention time=5.8188738" "curatr spec id=spec33345" "scan number=2534" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7675281123484898" "computed normalized entropy=0.49323811111487953" "computed mass accuracy=6.253448389585014" "computed mass error=-0.0010695199480039719" "SPLASH=splash10-056r-1900000000-4ee29cad168fab508736" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=247" "SMILES=C[N+](C)(C)CC(=O)[O-]" "InChI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" "computed SMILES=O=C([O-])C[N+](C)(C)C" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=339: BETAINE" "retention time=1.1378142" "curatr spec id=spec107285" "scan number=380" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.41019897002571154" "computed normalized entropy=0.15147391649488456" "computed mass accuracy=0.44657469859806787" "computed mass error=-5.273431000318851E-5" "SPLASH=splash10-014i-0900000000-6293b74263956db7ffaf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=247" "SMILES=C[N+](C)(C)CC(=O)[O-]" "InChI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" "computed SMILES=O=C([O-])C[N+](C)(C)C" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=339: BETAINE" "retention time=1.277796" "curatr spec id=spec107314" "scan number=428" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9350001329600258" "computed normalized entropy=0.2776709205747989" "computed mass accuracy=2.284000732937046" "computed mass error=-3.199151329909E-4" "SPLASH=splash10-0006-3900000000-2cb94c32f318c83da3c0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=247" "SMILES=C[N+](C)(C)CC(=O)[O-]" "InChI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" "computed SMILES=O=C([O-])C[N+](C)(C)C" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=339: BETAINE" "retention time=1.836855" "curatr spec id=spec107448" "scan number=620" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.42208865482115726" "computed normalized entropy=0.1489787755329668" "computed mass accuracy=0.48326922367318925" "computed mass error=-5.706742500422024E-5" "SPLASH=splash10-014i-0900000000-03c5694377eada6a2b2a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=439213" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=350: D-(+)-GLUCOSAMINE" "retention time=2.0292685" "curatr spec id=spec107497" "scan number=686" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.8801341954623614" "computed normalized entropy=0.6951582281686546" "computed mass accuracy=1.632610614996546" "computed mass error=-2.9401089398106706E-4" "SPLASH=splash10-03e9-9600000000-208613d13bb377ab4562" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=204.08987762" "pubchem=9060" "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-/m1/s1" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=340: D-TRYPTOPHAN" "retention time=3.4740365" "curatr spec id=spec34982" "scan number=1532" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.025563800387145" "computed normalized entropy=0.6145825423825708" "computed mass accuracy=3.3402324443520346" "computed mass error=-6.783408290118587E-4" "SPLASH=splash10-0gi0-3940000000-c05f1ad53f6a328847e7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=204.08987762" "pubchem=9060" "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-/m1/s1" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=340: D-TRYPTOPHAN" "retention time=3.2837646" "curatr spec id=spec107849" "scan number=1112" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4029727311755915" "computed normalized entropy=0.41249377020570405" "computed mass accuracy=1.557353077675078" "computed mass error=-3.1940818598741316E-4" "SPLASH=splash10-000j-0900000000-00dabc83920d1d62b960" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.00957887" "pubchem=1549098" "SMILES=C([C@@H](C(=O)O)N)S(=O)O" "InChI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CS(=O)O" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=341: 3-SULFINO-L-ALANINE" "retention time=6.8915314" "curatr spec id=spec35274" "scan number=2986" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5714119966480732" "computed normalized entropy=0.18768526372738875" "computed mass accuracy=7.433303519521969" "computed mass error=-0.0011298708529920987" "SPLASH=splash10-000i-9000000000-0dccc881b56f1a32811b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.00957887" "pubchem=1549098" "SMILES=C([C@@H](C(=O)O)N)S(=O)O" "InChI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CS(=O)O" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=341: 3-SULFINO-L-ALANINE" "retention time=7.2161252" "curatr spec id=spec109022" "scan number=2440" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.772848864087852" "computed normalized entropy=0.6692635038935525" "computed mass accuracy=2.1426042149353854" "computed mass error=-3.2999645500808583E-4" "SPLASH=splash10-0fki-8900000000-0bd032293db6637683e3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=219.07428714" "pubchem=439406" "SMILES=C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N" "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)/t5-/m0/s1" "computed SMILES=O=C(O)CCC(=O)OCCC(N)C(=O)O" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=342: O-SUCCINYL-L-HOMOSERINE" "retention time=7.9524312" "curatr spec id=spec35365" "scan number=3437" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.510011991613719" "computed normalized entropy=0.6673433782852245" "computed mass accuracy=2.483778093946434" "computed mass error=-5.4162871998642E-4" "SPLASH=splash10-0gb9-2930000000-2b10488fc79f8b7c48bc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=219.07428714" "pubchem=439406" "SMILES=C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N" "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)/t5-/m0/s1" "computed SMILES=O=C(O)CCC(=O)OCCC(N)C(=O)O" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=342: O-SUCCINYL-L-HOMOSERINE" "retention time=7.1431528" "curatr spec id=spec109000" "scan number=2415" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0858487350792005" "computed normalized entropy=0.48772774797745905" "computed mass accuracy=1.5611759226307682" "computed mass error=-3.4358550098545493E-4" "SPLASH=splash10-0uk9-3900000000-912acd981cca623064d1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=158.04399005" "pubchem=204" "SMILES=C1(C(=O)NC(=O)N1)NC(=O)N" "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)" "computed SMILES=N=C(O)NC1N=C(O)N=C1O" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=343: ALLANTOIN" "retention time=2.310621" "curatr spec id=spec34892" "scan number=1018" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5586215733261761" "computed normalized entropy=0.5392460568673219" "computed mass accuracy=7.006136290391904" "computed mass error=-0.0011002129130019966" "SPLASH=splash10-01ot-7900000000-c36866a0978fc5a6a582" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=176.03208798" "pubchem=92283" "SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O" "InChI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1" "computed SMILES=O=CC(O)C1OC(=O)C(O)C1O" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=345: D-GLUCURONOLACTONE" "retention time=1.3108229" "curatr spec id=spec34820" "scan number=584" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4124655301343851" "computed normalized entropy=0.4113193923057015" "computed mass accuracy=5.087609323585234" "computed mass error=-8.904533349891608E-4" "SPLASH=splash10-004i-2900000000-f6375e5f610bec0f0d3e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.02418012" "pubchem=339" "SMILES=C(CP(=O)(O)O)N" "InChI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" "computed SMILES=O=P(O)(O)CCN" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=346: (2-AMINOETHYL)PHOSPHONATE" "retention time=7.4926007" "curatr spec id=spec35322" "scan number=3239" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4679129770402293" "computed normalized entropy=0.507863036313602" "computed mass accuracy=10.921368694049029" "computed mass error=-0.0013544195379893154" "SPLASH=splash10-00fr-5900000000-3b53d58ae845a5b52ece" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=196.99550059" "pubchem=105024" "SMILES=C[Se]CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2Se/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)CC[Se]C" "dataset=IROA_PLATE_neg_2_B.mzML" "standard=347: SELENOMETHIONINE" "retention time=3.61285" "curatr spec id=spec34993" "scan number=1593" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5421360891362211" "computed normalized entropy=0.15787364857624825" "computed mass accuracy=3.5289815124859953" "computed mass error=-6.916363780078427E-4" "SPLASH=splash10-0006-9000000000-12daa122f9886c28afdb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=196.99550059" "pubchem=105024" "SMILES=C[Se]CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2Se/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)CC[Se]C" "dataset=IROA_PLATE_pos_2_B.mzML" "standard=347: SELENOMETHIONINE" "retention time=3.3010916" "curatr spec id=spec107858" "scan number=1118" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.149211413097778" "computed normalized entropy=0.5714163955622088" "computed mass accuracy=1.3412883633659463" "computed mass error=-2.655784630007929E-4" "SPLASH=splash10-0kai-2900000000-2b939a421d564d6e17a8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0647255" "pubchem=4687" "SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2)C" "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)" "computed SMILES=O=C1C2=C(N=CN2C)N=C(O)N1C" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=351: PARAXANTHINE" "retention time=1.4895037" "curatr spec id=spec36427" "scan number=657" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.716095664925507" "computed normalized entropy=0.6555653736346375" "computed mass accuracy=4.5893250104667676" "computed mass error=-8.217490600088695E-4" "SPLASH=splash10-0fh9-3900000000-863114c4ee97e1a611e1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0647255" "pubchem=4687" "SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2)C" "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)" "computed SMILES=O=C1C2=C(N=CN2C)N=C(O)N1C" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=351: PARAXANTHINE" "retention time=1.5872153" "curatr spec id=spec36437" "scan number=698" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2870459141585329" "computed normalized entropy=0.39984329442445393" "computed mass accuracy=4.706611318770443" "computed mass error=-8.42749852012048E-4" "SPLASH=splash10-004i-0900000000-02144785f7f7c6e99efb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0647255" "pubchem=4687" "SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2)C" "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)" "computed SMILES=O=C1C2=C(N=CN2C)N=C(O)N1C" "dataset=IROA_PLATE_pos_2_C.mzML" "standard=351: PARAXANTHINE" "retention time=1.3688848" "curatr spec id=spec109145" "scan number=456" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.291407216273483" "computed normalized entropy=0.37262135733719504" "computed mass accuracy=2.0116054535313537" "computed mass error=-3.642446929745802E-4" "SPLASH=splash10-001i-0900000000-a53980611f8159137403" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=352: Adenosine diphosphate" "retention time=15.40857" "curatr spec id=spec37370" "scan number=6618" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8410216585962778" "computed normalized entropy=0.5265315822237575" "computed mass accuracy=0.7336943765253746" "computed mass error=3.125702769466443E-4" "SPLASH=splash10-057i-7910100000-d8a7a102779e0de1b7ff" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_pos_2_C.mzML" "standard=352: Adenosine diphosphate" "retention time=12.893231" "curatr spec id=spec112468" "scan number=4354" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3640461308454244" "computed normalized entropy=0.4826711830936402" "computed mass accuracy=2.627600754868014" "computed mass error=-0.0011247065769453002" "SPLASH=splash10-000i-0910000000-8200f191020ff46c7954" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=6022" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_pos_2_C.mzML" "standard=352: Adenosine diphosphate" "retention time=13.088481" "curatr spec id=spec112521" "scan number=4420" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.238251729488296" "computed normalized entropy=0.4643404537733374" "computed mass accuracy=2.60450747384781" "computed mass error=-0.0011148218570724566" "SPLASH=splash10-000i-0910000000-57c8ff1c372153f519e9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=164.06847348" "pubchem=439268" "SMILES=C1[C@H]([C@@H]([C@H](OC1O)CO)O)O" "InChI=InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1" "computed SMILES=OCC1OC(O)CC(O)C1O" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=353: 2-DEOXY-D-GLUCOSE" "retention time=1.3535129" "curatr spec id=spec36412" "scan number=597" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.618335622288205" "computed normalized entropy=0.6878297273069213" "computed mass accuracy=5.938928446607415" "computed mass error=-9.684030329992765E-4" "SPLASH=splash10-03di-4900000000-b90904f7f47cb41ca076" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=169.08512659" "pubchem=64969" "SMILES=CN1C=NC=C1C[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=354: N(PAI)-METHYL-L-HISTIDINE" "retention time=2.6518776" "curatr spec id=spec36580" "scan number=1163" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1840656012102793" "computed normalized entropy=0.7065789726819713" "computed mass accuracy=6.52365577723833" "computed mass error=-0.001096474888015564" "SPLASH=splash10-014i-2900000000-94d9fc9fc08d9df90070" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=169.08512659" "pubchem=64969" "SMILES=CN1C=NC=C1C[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=354: N(PAI)-METHYL-L-HISTIDINE" "retention time=3.9238112" "curatr spec id=spec36725" "scan number=1718" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5810638846289142" "computed normalized entropy=0.47971545586408204" "computed mass accuracy=6.318936001394394" "computed mass error=-0.0010620664700127236" "SPLASH=splash10-014i-0900000000-7137a0bc75fca6c4b158" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=169.08512659" "pubchem=64969" "SMILES=CN1C=NC=C1C[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=354: N(PAI)-METHYL-L-HISTIDINE" "retention time=4.2853442" "curatr spec id=spec36775" "scan number=1874" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2119378024815075" "computed normalized entropy=0.37650964759758365" "computed mass accuracy=5.737294480650476" "computed mass error=-9.64306592010189E-4" "SPLASH=splash10-014i-0900000000-bcdb36961fa349caefb3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=169.08512659" "pubchem=64969" "SMILES=CN1C=NC=C1C[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CC1=CN=CN1C" "dataset=IROA_PLATE_pos_2_C.mzML" "standard=354: N(PAI)-METHYL-L-HISTIDINE" "retention time=4.4437636" "curatr spec id=spec110009" "scan number=1484" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2019222950489856" "computed normalized entropy=0.35000779661588416" "computed mass accuracy=1.664614456483211" "computed mass error=-2.831378009773289E-4" "SPLASH=splash10-00di-0900000000-2f8fd9789250cb108d2b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=182.07903817" "pubchem=11850" "SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O" "InChI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-" "computed SMILES=OCC(O)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=355: GALACTITOL" "retention time=2.3153151" "curatr spec id=spec36544" "scan number=1016" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3956409914467356" "computed normalized entropy=0.6222205586047408" "computed mass accuracy=4.738401825857445" "computed mass error=-8.579867029823163E-4" "SPLASH=splash10-0ul0-5900000000-3e30cdc2e30dd464b6ad" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=129.04259308" "pubchem=439685" "SMILES=C1CC(=O)N[C@H]1C(=O)O" "InChI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1" "computed SMILES=O=C(O)C1N=C(O)CC1" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=356: 5-OXO-D-PROLINE" "retention time=5.5699902" "curatr spec id=spec36931" "scan number=2423" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8057913786635797" "computed normalized entropy=0.3053330329815359" "computed mass accuracy=10.871836778272902" "computed mass error=-0.0013919639359869507" "SPLASH=splash10-004i-0900000000-6d05e0caf6732071dfa7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.05315777" "pubchem=6723" "SMILES=CC1=NC=C(C(=C1O)C(=O)O)CO" "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)" "computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=357: 4-PYRIDOXATE" "retention time=4.4989826" "curatr spec id=spec36799" "scan number=1972" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1770352214229733" "computed normalized entropy=0.40722623939548536" "computed mass accuracy=5.282110838472296" "computed mass error=-9.615814460062211E-4" "SPLASH=splash10-000i-0900000000-d1f4400ed06e508d2969" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.05315777" "pubchem=6723" "SMILES=CC1=NC=C(C(=C1O)C(=O)O)CO" "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)" "computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "dataset=IROA_PLATE_pos_2_C.mzML" "standard=357: 4-PYRIDOXATE" "retention time=4.3216808" "curatr spec id=spec109966" "scan number=1442" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9239626054652978" "computed normalized entropy=0.30348359204611464" "computed mass accuracy=1.2216339820553974" "computed mass error=-2.2485420595330652E-4" "SPLASH=splash10-014i-0900000000-dd1f28e47736d8eae845" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.05315777" "pubchem=6723" "SMILES=CC1=NC=C(C(=C1O)C(=O)O)CO" "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)" "computed SMILES=O=C(O)C1=C(O)C(=NC=C1CO)C" "dataset=IROA_PLATE_pos_2_C.mzML" "standard=357: 4-PYRIDOXATE" "retention time=4.375297" "curatr spec id=spec109987" "scan number=1461" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4403830671372735" "computed normalized entropy=0.3988966523147853" "computed mass accuracy=1.2162091309935792" "computed mass error=-2.5059031401042375E-4" "SPLASH=splash10-01q9-0910000000-67342a835a6ce8db5bb4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.02185764" "pubchem=1066" "SMILES=C1=CC(=C(N=C1)C(=O)O)C(=O)O" "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)" "computed SMILES=O=C(O)C1=NC=CC=C1C(=O)O" "dataset=IROA_PLATE_neg_2_C.mzML" "standard=358: PYRIDINE-2,3-DICARBOXYLATE" "retention time=8.7780117" "curatr spec id=spec37105" "scan number=3784" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6055506958354294" "computed normalized entropy=0.2755979985302922" "computed mass accuracy=6.475108311890471" "computed mass error=-0.0010749554370192982" "SPLASH=splash10-00di-0900000000-abc172f71381288d7bc4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=281.11240396" "pubchem=27476" "SMILES=CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" "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" "computed SMILES=N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=363: 1-METHYLADENOSINE" "retention time=1.3178685" "curatr spec id=spec37829" "scan number=584" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.37053030874401566" "computed normalized entropy=0.11987228073863776" "computed mass accuracy=0.3555335281603981" "computed mass error=-9.958672899301746E-5" "SPLASH=splash10-0002-0900000000-747d0c3b96223d6a45fa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=281.11240396" "pubchem=27476" "SMILES=CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" "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" "computed SMILES=N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=363: 1-METHYLADENOSINE" "retention time=1.2601023" "curatr spec id=spec109130" "scan number=422" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6101144121943145" "computed normalized entropy=0.15935532974015168" "computed mass accuracy=2.066762914704476" "computed mass error=-5.830732869753774E-4" "SPLASH=splash10-0udi-0900000000-9c271ea25cd75fe71cb2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.07897859" "pubchem=681" "SMILES=C1=CC(=C(C=C1CCN)O)O" "InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "computed SMILES=OC1=CC=C(C=C1O)CCN" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=372: DOPAMINE" "retention time=1.7614405" "curatr spec id=spec37879" "scan number=777" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4014003342653443" "computed normalized entropy=0.446947191656695" "computed mass accuracy=7.567068646217251" "computed mass error=-0.0011507283050207207" "SPLASH=splash10-0udi-0900000000-6af9c0ab5c6c906d4ccc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.07897859" "pubchem=681" "SMILES=C1=CC(=C(C=C1CCN)O)O" "InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "computed SMILES=OC1=CC=C(C=C1O)CCN" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=372: DOPAMINE" "retention time=1.7916966" "curatr spec id=spec37883" "scan number=790" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9976832606849066" "computed normalized entropy=0.549178266291614" "computed mass accuracy=6.92660553599952" "computed mass error=-0.0010533334010176532" "SPLASH=splash10-0udi-0900000000-0d686f8661e1607ea418" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.07897859" "pubchem=681" "SMILES=C1=CC(=C(C=C1CCN)O)O" "InChI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" "computed SMILES=OC1=CC=C(C=C1O)CCN" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=372: DOPAMINE" "retention time=1.8226195" "curatr spec id=spec109326" "scan number=614" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6562397943161912" "computed normalized entropy=0.19110140930608985" "computed mass accuracy=2.012662258354861" "computed mass error=-3.1012296497578973E-4" "SPLASH=splash10-000i-0900000000-c86420b04036d8c60b81" "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=IROA_PLATE_pos_2_D.mzML" "standard=374: L-LYSINE" "retention time=5.859534" "curatr spec id=spec110458" "scan number=1978" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5600540940306238" "computed normalized entropy=0.4173868354761444" "computed mass accuracy=2.0436152519770556" "computed mass error=-3.0064135498264477E-4" "SPLASH=splash10-001i-9700000000-a50ea6be730742eccb31" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=228.07462148" "pubchem=13712" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O" "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" "computed SMILES=O=C1N=C(O)C=CN1C2OC(CO)C(O)C2" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=364: DEOXYURIDINE" "retention time=1.2816936" "curatr spec id=spec37825" "scan number=566" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7579469094452524" "computed normalized entropy=0.5119258764707073" "computed mass accuracy=1.474946603372043" "computed mass error=-3.349117159814341E-4" "SPLASH=splash10-001l-5900000000-af765ffd6b2641a1d873" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=5810" "SMILES=C1[C@H](CN[C@@H]1C(=O)O)O" "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" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=365: TRANS-4-HYDROXYPROLINE" "retention time=3.4471361" "curatr spec id=spec38061" "scan number=1518" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0778582691806005" "computed normalized entropy=0.571218983672649" "computed mass accuracy=10.191491704127918" "computed mass error=-0.0013253998450011295" "SPLASH=splash10-001i-2900000000-866e1349ba5cbea85b65" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=5810" "SMILES=C1[C@H](CN[C@@H]1C(=O)O)O" "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" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=365: TRANS-4-HYDROXYPROLINE" "retention time=4.1879792" "curatr spec id=spec38141" "scan number=1838" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.487179930400194" "computed normalized entropy=0.47430479152055904" "computed mass accuracy=10.236239005809969" "computed mass error=-0.0013312191559862185" "SPLASH=splash10-001i-1900000000-3bdefe1cb50baff0b43b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=5810" "SMILES=C1[C@H](CN[C@@H]1C(=O)O)O" "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" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=365: TRANS-4-HYDROXYPROLINE" "retention time=4.2523089" "curatr spec id=spec109977" "scan number=1436" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1560638644627705" "computed normalized entropy=0.3797192788394198" "computed mass accuracy=1.1063613544862803" "computed mass error=-1.4611202499281717E-4" "SPLASH=splash10-0019-9600000000-736cb21ad0c71fb29d84" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=138.04292743" "pubchem=736715" "SMILES=C1=C(NC=N1)/C=C/C(=O)O" "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+" "computed SMILES=O=C(O)C=CC1=CN=CN1" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=366: UROCANATE" "retention time=7.1544377" "curatr spec id=spec38401" "scan number=3098" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.680696225844245" "computed normalized entropy=0.2956226147365253" "computed mass accuracy=9.336743793084912" "computed mass error=-0.0012794548219972057" "SPLASH=splash10-0006-9100000000-5867f8ccadd2da5b1968" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=138.04292743" "pubchem=736715" "SMILES=C1=C(NC=N1)/C=C/C(=O)O" "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+" "computed SMILES=O=C(O)C=CC1=CN=CN1" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=366: UROCANATE" "retention time=7.4845341" "curatr spec id=spec110897" "scan number=2534" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0630514280176948" "computed normalized entropy=0.33025549473043814" "computed mass accuracy=2.4583497319725716" "computed mass error=-3.4183318999225776E-4" "SPLASH=splash10-000i-0900000000-972d688e87084b8838cd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.08479224" "pubchem=846" "SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N" "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)" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=367: KYNURENINE" "retention time=3.2237582" "curatr spec id=spec38035" "scan number=1419" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.76282347824546" "computed normalized entropy=0.7136863909832237" "computed mass accuracy=2.4645338472687923" "computed mass error=-5.103482900210565E-4" "SPLASH=splash10-00kg-1900000000-86451092cfa50c856ce4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.08479224" "pubchem=846" "SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N" "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)" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=367: KYNURENINE" "retention time=3.3997487" "curatr spec id=spec38056" "scan number=1497" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.8724011678499273" "computed normalized entropy=0.7269612740773111" "computed mass accuracy=2.054878719350402" "computed mass error=-4.2551830699721904E-4" "SPLASH=splash10-016v-1900000000-0bd732ed7fc66317cfe5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=208.08479224" "pubchem=846" "SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N" "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)" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=CC1N" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=367: KYNURENINE" "retention time=2.8997941" "curatr spec id=spec109599" "scan number=980" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3858812813605765" "computed normalized entropy=0.6467767003608043" "computed mass accuracy=1.5363151228538183" "computed mass error=-3.212308130002839E-4" "SPLASH=splash10-006x-4900000000-42b91b69be59c78ea895" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=129.04259308" "pubchem=7405" "SMILES=C1CC(=O)N[C@@H]1C(=O)O" "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" "computed SMILES=O=C(O)C1N=C(O)CC1" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=368: 5-OXO-L-PROLINE" "retention time=5.5415771" "curatr spec id=spec38257" "scan number=2414" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.36842523638397073" "computed normalized entropy=0.15364525739025056" "computed mass accuracy=10.468203882502022" "computed mass error=-0.0013402857730113737" "SPLASH=splash10-004i-0900000000-0f6cb682699289f4b723" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=129.04259308" "pubchem=7405" "SMILES=C1CC(=O)N[C@@H]1C(=O)O" "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" "computed SMILES=O=C(O)C1N=C(O)CC1" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=368: 5-OXO-L-PROLINE" "retention time=5.5415771" "curatr spec id=spec38258" "scan number=2414" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.36842523638397073" "computed normalized entropy=0.15364525739025056" "computed mass accuracy=10.468203882280037" "computed mass error=-0.001340285772982952" "SPLASH=splash10-004i-0900000000-0f6cb682699289f4b723" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.07389321" "pubchem=18189" "SMILES=CC(=O)NCCCC(=O)O" "InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCCN=C(O)C" "dataset=IROA_PLATE_neg_2_D.mzML" "standard=369: 4-ACETAMIDOBUTANOATE" "retention time=5.5548395" "curatr spec id=spec38259" "scan number=2420" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7949367315748752" "computed normalized entropy=0.5991646007289729" "computed mass accuracy=8.681354548565201" "computed mass error=-0.0012506825250113707" "SPLASH=splash10-0udi-1900000000-6073dba55a3bd213e2ef" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.07389321" "pubchem=18189" "SMILES=CC(=O)NCCCC(=O)O" "InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCCN=C(O)C" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=369: 4-ACETAMIDOBUTANOATE" "retention time=5.7044179" "curatr spec id=spec110422" "scan number=1924" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4398027493100205" "computed normalized entropy=0.586648554529471" "computed mass accuracy=1.7814079256632958" "computed mass error=-2.9938842499177554E-4" "SPLASH=splash10-014i-1900000000-9ed62310be58bee1d430" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.07389321" "pubchem=18189" "SMILES=CC(=O)NCCCC(=O)O" "InChI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCCN=C(O)C" "dataset=IROA_PLATE_pos_2_D.mzML" "standard=369: 4-ACETAMIDOBUTANOATE" "retention time=5.8036551" "curatr spec id=spec110445" "scan number=1958" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8572197650697031" "computed normalized entropy=0.3165450052295205" "computed mass accuracy=1.9728872251456613" "computed mass error=-2.882011039844201E-4" "SPLASH=splash10-000i-9100000000-b4af1f195171fa3d7264" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=488.10733165" "pubchem=13804" "SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O" "InChI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1" "computed SMILES=O=P([O-])(OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O)OP(=O)(O)OCC[N+](C)(C)C" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=375: CYTIDINE 5&#39;-DIPHOSPHOCHOLINE" "retention time=6.5340761" "curatr spec id=spec41648" "scan number=2831" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.8625380794572575" "computed normalized entropy=0.6630100660804479" "computed mass accuracy=0.1127324984519929" "computed mass error=-5.4911999995965743E-5" "SPLASH=splash10-0h00-7918100000-314b682c38384f73ad97" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=488.10733165" "pubchem=13804" "SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O" "InChI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1" "computed SMILES=O=P([O-])(OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O)OP(=O)(O)OCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_2_E.mzML" "standard=375: CYTIDINE 5&#39;-DIPHOSPHOCHOLINE" "retention time=6.9499891" "curatr spec id=spec112949" "scan number=2338" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6412282856404066" "computed normalized entropy=0.3595756100966102" "computed mass accuracy=2.638844854858993" "computed mass error=-0.001290694157944472" "SPLASH=splash10-03e9-0690000000-27301652b010cb9ea6e1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=123.0320284" "pubchem=1018" "SMILES=C1=CC=NC(=C1)C(=O)O" "InChI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)" "computed SMILES=O=C(O)C1=NC=CC=C1" "dataset=IROA_PLATE_pos_2_E.mzML" "standard=384: PICOLINIC ACID" "retention time=5.930139" "curatr spec id=spec112692" "scan number=1990" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0174450632684986" "computed normalized entropy=0.2935725894308841" "computed mass accuracy=0.08575191520915462" "computed mass error=-1.0636607001401899E-5" "SPLASH=splash10-00di-3900000000-026b3bce18028af3566e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.11167569" "pubchem=6322" "SMILES=C(C[C@@H](C(=O)O)N)CN=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=IROA_PLATE_pos_2_E.mzML" "standard=386: L-ARGININE" "retention time=5.464136" "curatr spec id=spec112555" "scan number=1832" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0363767169935234" "computed normalized entropy=0.5289087400413061" "computed mass accuracy=1.4487336469611114" "computed mass error=-2.5370034998672963E-4" "SPLASH=splash10-02k9-4900000000-fbe2a347945a64c107fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.00892398" "pubchem=68841" "SMILES=C([C@@H](C(=O)O)N)OP(=O)(O)O" "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" "computed SMILES=O=C(O)C(N)COP(=O)(O)O" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=377: O-PHOSPHO-L-SERINE" "retention time=8.441016" "curatr spec id=spec41840" "scan number=3634" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.039441487619588" "computed normalized entropy=0.31538013860490105" "computed mass accuracy=4.68807162986564" "computed mass error=-8.626088600180992E-4" "SPLASH=splash10-0002-9000000000-6e33ffdc424ba16aeed4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.00892398" "pubchem=68841" "SMILES=C([C@@H](C(=O)O)N)OP(=O)(O)O" "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" "computed SMILES=O=C(O)C(N)COP(=O)(O)O" "dataset=IROA_PLATE_pos_2_E.mzML" "standard=377: O-PHOSPHO-L-SERINE" "retention time=8.9669765" "curatr spec id=spec113447" "scan number=3030" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9774412566189847" "computed normalized entropy=0.47370814655354737" "computed mass accuracy=1.21754841366137" "computed mass error=-2.2648345299103312E-4" "SPLASH=splash10-000i-9300000000-9c8c7a08650791613915" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=101.04767846" "pubchem=535" "SMILES=C1CC1(C(=O)O)N" "InChI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" "computed SMILES=O=C(O)C1(N)CC1" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=378: 1-AMINOCYCLOPROPANE-1-CARBOXYLATE" "retention time=5.2242552" "curatr spec id=spec41514" "scan number=2279" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8798012207193524" "computed normalized entropy=0.3669056070545627" "computed mass accuracy=14.47982312154284" "computed mass error=-0.0014485463579916313" "SPLASH=splash10-0udi-0900000000-20caa70a4c21eae403d1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=101.04767846" "pubchem=535" "SMILES=C1CC1(C(=O)O)N" "InChI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" "computed SMILES=O=C(O)C1(N)CC1" "dataset=IROA_PLATE_pos_2_E.mzML" "standard=378: 1-AMINOCYCLOPROPANE-1-CARBOXYLATE" "retention time=5.5921936" "curatr spec id=spec112588" "scan number=1876" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8976454162560554" "computed normalized entropy=0.613917616755579" "computed mass accuracy=2.9657493939737196" "computed mass error=3.026703169979328E-4" "SPLASH=splash10-0zfr-8900000000-25c8ad4f5f7728a6d6a0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=142.03784205" "pubchem=78168" "SMILES=C1=C(C(=O)NC(=O)N1)CO" "InChI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)" "computed SMILES=OC1=NC=C(C(O)=N1)CO" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=379: 5-HYDROXYMETHYLURACIL" "retention time=1.6623589" "curatr spec id=spec41252" "scan number=734" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9966305656856816" "computed normalized entropy=0.36802514417201004" "computed mass accuracy=8.706984372364694" "computed mass error=-0.0012279402429840047" "SPLASH=splash10-0006-1900000000-551d4870d65c71471931" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=222.0674281" "pubchem=439258" "SMILES=C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CSCCC(N)C(=O)O" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=380: L-CYSTATHIONINE" "retention time=6.0876354" "curatr spec id=spec41597" "scan number=2642" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4915904039759678" "computed normalized entropy=0.44762870928877696" "computed mass accuracy=2.3215601315985555" "computed mass error=-5.132032439689738E-4" "SPLASH=splash10-0089-0910000000-32c236e4c81da1a5d600" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=222.0674281" "pubchem=439258" "SMILES=C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CSCCC(N)C(=O)O" "dataset=IROA_PLATE_pos_2_E.mzML" "standard=380: L-CYSTATHIONINE" "retention time=6.5643267" "curatr spec id=spec112852" "scan number=2206" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6886853848721004" "computed normalized entropy=0.3699729543045753" "computed mass accuracy=1.8276964620799274" "computed mass error=-4.077121019747665E-4" "SPLASH=splash10-001i-3900000000-5afee1e2e9976a9a7d59" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=65098" "SMILES=CCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCC" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=381: L-NORVALINE" "retention time=2.5762949" "curatr spec id=spec41318" "scan number=1140" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.129343755891822" "computed normalized entropy=0.3986087945904485" "computed mass accuracy=11.686282886640797" "computed mass error=-0.0013564308999889363" "SPLASH=splash10-014i-0900000000-e7cf090e08be239a9906" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=65098" "SMILES=CCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCC" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=381: L-NORVALINE" "retention time=2.8829181" "curatr spec id=spec41334" "scan number=1274" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0332609933611892" "computed normalized entropy=0.38155163923498875" "computed mass accuracy=11.33916558946876" "computed mass error=-0.0013161413319977555" "SPLASH=splash10-014i-0900000000-0e7be6e42f13dd8ee2f3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=65098" "SMILES=CCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCC" "dataset=IROA_PLATE_pos_2_E.mzML" "standard=381: L-NORVALINE" "retention time=2.7459237" "curatr spec id=spec111716" "scan number=920" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6703192838685597" "computed normalized entropy=0.23191455633252855" "computed mass accuracy=0.3792001883009515" "computed mass error=-4.477831299709578E-5" "SPLASH=splash10-00di-9200000000-f1d9fb0771ce05563d8e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.05282342" "pubchem=1662" "SMILES=CC(CC(=O)O)(CC(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C)CC(=O)O" "dataset=IROA_PLATE_neg_2_E.mzML" "standard=382: 3-HYDROXY-3-METHYLGLUTARATE" "retention time=8.0037814" "curatr spec id=spec41794" "scan number=3446" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.593265454826112" "computed normalized entropy=0.5318450747055375" "computed mass accuracy=6.856194293850311" "computed mass error=-0.0011041519929904098" "SPLASH=splash10-052b-9300000000-f6c9950b5d58e4ecd3f3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.05282342" "pubchem=1662" "SMILES=CC(CC(=O)O)(CC(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C)CC(=O)O" "dataset=IROA_retest_neg_Mix_17.mzML" "standard=382: 3-HYDROXY-3-METHYLGLUTARATE" "retention time=1.7336422" "curatr spec id=spec160749" "scan number=691" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4900589969155706" "computed normalized entropy=0.621402866846914" "computed mass accuracy=7.285208644927193" "computed mass error=-0.0011732418669794242" "SPLASH=splash10-052b-9300000000-475620a293185ed4e90b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.05282342" "pubchem=1662" "SMILES=CC(CC(=O)O)(CC(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C)CC(=O)O" "dataset=IROA_retest_neg_Mix_17.mzML" "standard=382: 3-HYDROXY-3-METHYLGLUTARATE" "retention time=1.7604293" "curatr spec id=spec160752" "scan number=705" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1874687371587513" "computed normalized entropy=0.697647192600715" "computed mass accuracy=7.210862189913043" "computed mass error=-0.001161268874994903" "SPLASH=splash10-0r01-9700000000-5f79c581a83b6c3058f2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.05282342" "pubchem=1662" "SMILES=CC(CC(=O)O)(CC(=O)O)O" "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)" "computed SMILES=O=C(O)CC(O)(C)CC(=O)O" "dataset=IROA_retest_neg_Mix_17.mzML" "standard=382: 3-HYDROXY-3-METHYLGLUTARATE" "retention time=1.9059618" "curatr spec id=spec160753" "scan number=774" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4853945341695147" "computed normalized entropy=0.5791126167261138" "computed mass accuracy=6.380823806503461" "computed mass error=-0.0010275967059953928" "SPLASH=splash10-052b-9300000000-8237613e73c74deef9eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=69248" "SMILES=C1[C@H](NCC1O)C(=O)O" "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-/m0/s1" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=387: 4-HYDROXY-L-PROLINE" "retention time=4.075482" "curatr spec id=spec114729" "scan number=1364" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1592704718829407" "computed normalized entropy=0.3601476213921387" "computed mass accuracy=0.7446132030266163" "computed mass error=-9.833765599864819E-5" "SPLASH=splash10-0019-9600000000-751652c65fa91c9a7dfc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=22880" "SMILES=CN[C@H](CC(=O)O)C(=O)O" "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" "computed SMILES=O=C(O)CC(NC)C(=O)O" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=396: N-METHYL-D-ASPARTIC ACID" "retention time=6.2982122" "curatr spec id=spec43911" "scan number=2738" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5981022230501274" "computed normalized entropy=0.5640599661874309" "computed mass accuracy=8.13325303972599" "computed mass error=-0.0011878184510010215" "SPLASH=splash10-0fr2-1900000000-183e9e269ce7b4c721c0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=22880" "SMILES=CN[C@H](CC(=O)O)C(=O)O" "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" "computed SMILES=O=C(O)CC(NC)C(=O)O" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=396: N-METHYL-D-ASPARTIC ACID" "retention time=6.6918882" "curatr spec id=spec115434" "scan number=2252" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.703695585804971" "computed normalized entropy=0.4683588267042232" "computed mass accuracy=1.6568111286756588" "computed mass error=-2.4530776795472775E-4" "SPLASH=splash10-000i-9600000000-58cc569ef2854625c4a2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=210.03756728" "pubchem=3037582" "SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O" "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-" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)C(=O)O" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=397: GALACTARATE" "retention time=8.1776776" "curatr spec id=spec44048" "scan number=3536" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1264003175905404" "computed normalized entropy=0.5933833067746138" "computed mass accuracy=2.780167166741174" "computed mass error=-5.811375370115002E-4" "SPLASH=splash10-000i-9210000000-447902826e70501d90b8" "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=IROA_PLATE_neg_2_F.mzML" "standard=398: L-HISTIDINE" "retention time=5.0825491" "curatr spec id=spec43810" "scan number=2222" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9105293832805605" "computed normalized entropy=0.5464107683723298" "computed mass accuracy=7.21099397611012" "computed mass error=-0.0011109335890182592" "SPLASH=splash10-0udi-2900000000-8e27cc23ee94e9ddc89c" "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=IROA_PLATE_pos_2_F.mzML" "standard=398: L-HISTIDINE" "retention time=5.3400764" "curatr spec id=spec115068" "scan number=1790" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1112489240840067" "computed normalized entropy=0.32063866239383854" "computed mass accuracy=1.000325036482408" "computed mass error=-1.5612732698855325E-4" "SPLASH=splash10-03di-0900000000-8ef5de5a38331b0d4441" "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_Histidine_170323051524.mzML" "standard=398: L-HISTIDINE" "retention time=6.0622556" "curatr spec id=spec386215" "scan number=3938" "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=1.8922649515664254" "computed normalized entropy=0.574137928695631" "computed mass accuracy=7.672903425129632" "computed mass error=-0.0011820953160111003" "SPLASH=splash10-0006-9000000000-da7326bd83eeaba57db8" "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_Histidine_170323051524.mzML" "standard=398: L-HISTIDINE" "retention time=6.0791577" "curatr spec id=spec386217" "scan number=3950" "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=1.9263103841281377" "computed normalized entropy=0.5912379702836899" "computed mass accuracy=6.959988168807376" "computed mass error=-0.001072263629993131" "SPLASH=splash10-00kf-9000000000-f51c58538d8308aeb8d1" "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_Histidine_170323051524.mzML" "standard=398: L-HISTIDINE" "retention time=6.1805869" "curatr spec id=spec386229" "scan number=4022" "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=1.917724498652781" "computed normalized entropy=0.6034273177943059" "computed mass accuracy=6.941728659993478" "computed mass error=-0.0010694505689912148" "SPLASH=splash10-00kf-9000000000-6734a8af82b78705939d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=164.06847348" "pubchem=17106" "SMILES=C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O" "InChI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" "computed SMILES=OC1OC(C)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=388: 6-DEOXY-L-GALACTOSE" "retention time=1.6468685" "curatr spec id=spec43216" "scan number=725" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2320340205233196" "computed normalized entropy=0.6383609877243268" "computed mass accuracy=6.264516015481038" "computed mass error=-0.00102149308398225" "SPLASH=splash10-0c00-9400000000-40af5c81df4282ca8d5c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=164.06847348" "pubchem=17106" "SMILES=C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O" "InChI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" "computed SMILES=OC1OC(C)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_18.mzML" "standard=388: 6-DEOXY-L-GALACTOSE" "retention time=3.7843195" "curatr spec id=spec161326" "scan number=1579" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6309448908922544" "computed normalized entropy=0.4664496965103702" "computed mass accuracy=6.961522568558098" "computed mass error=-0.001135146303994361" "SPLASH=splash10-0ab9-9000000000-bc68652f312194edacda" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=268.05514933" "pubchem=10010" "SMILES=C(CSSCCC(C(=O)O)N)C(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CCSSCCC(N)C(=O)O" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=389: HOMOCYSTINE" "retention time=5.8113112" "curatr spec id=spec43875" "scan number=2530" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1528589082303577" "computed normalized entropy=0.6393435613998326" "computed mass accuracy=0.22519363576062726" "computed mass error=6.013749498379184E-5" "SPLASH=splash10-0230-7900000000-e4489601984ceefa0487" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=268.05514933" "pubchem=10010" "SMILES=C(CSSCCC(C(=O)O)N)C(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CCSSCCC(N)C(=O)O" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=389: HOMOCYSTINE" "retention time=6.157423" "curatr spec id=spec115315" "scan number=2069" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.264124561060968" "computed normalized entropy=0.6605343490914571" "computed mass accuracy=2.27909084892539" "computed mass error=-6.13216313013254E-4" "SPLASH=splash10-00m0-3930000000-792fbc4ba151f789909d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.06880783" "pubchem=439377" "SMILES=CN[C@@H](CCC(=O)O)C(=O)O" "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)/t4-/m0/s1" "computed SMILES=O=C(O)CCC(NC)C(=O)O" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=390: N-METHYL-L-GLUTAMATE" "retention time=6.2707271" "curatr spec id=spec43908" "scan number=2726" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3082882530497164" "computed normalized entropy=0.45263667190063794" "computed mass accuracy=7.260224981257737" "computed mass error=-0.0011620742950242402" "SPLASH=splash10-00kf-0900000000-b266ef820f551dfd59c7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.06880783" "pubchem=439377" "SMILES=CN[C@@H](CCC(=O)O)C(=O)O" "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)/t4-/m0/s1" "computed SMILES=O=C(O)CCC(NC)C(=O)O" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=390: N-METHYL-L-GLUTAMATE" "retention time=6.6102704" "curatr spec id=spec115419" "scan number=2224" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5373572322121436" "computed normalized entropy=0.46645428603265227" "computed mass accuracy=1.363749112196491" "computed mass error=-2.210308140035977E-4" "SPLASH=splash10-0295-4900000000-83ecb27660d6a8c8fbb3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.08987762" "pubchem=71082" "SMILES=C(C[C@H](C(=O)O)N)CN" "InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1" "computed SMILES=O=C(O)C(N)CCCN" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=391: D-ORNITHINE" "retention time=5.4119198" "curatr spec id=spec43851" "scan number=2361" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7069257229651701" "computed normalized entropy=0.2495137630380804" "computed mass accuracy=9.910072300518081" "computed mass error=-0.0012990251860003355" "SPLASH=splash10-001i-0900000000-0aa4b5d0f7d328ef03aa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.08987762" "pubchem=71082" "SMILES=C(C[C@H](C(=O)O)N)CN" "InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1" "computed SMILES=O=C(O)C(N)CCCN" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=391: D-ORNITHINE" "retention time=5.8891725" "curatr spec id=spec115245" "scan number=1977" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8743805622607124" "computed normalized entropy=0.47913331789202335" "computed mass accuracy=0.9467762221548095" "computed mass error=-1.2601310098148133E-4" "SPLASH=splash10-00xr-8900000000-c2061218819bee19ed02" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=284.0756841" "pubchem=64959" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O" "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" "computed SMILES=OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=392: XANTHOSINE" "retention time=6.6673455" "curatr spec id=spec43942" "scan number=2896" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4469385193888002" "computed normalized entropy=0.16504070685502456" "computed mass accuracy=0.1461358484922697" "computed mass error=4.136644804475509E-5" "SPLASH=splash10-0udi-0900000000-b5ec5fa8f73df7ef8809" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=284.0756841" "pubchem=64959" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O" "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" "computed SMILES=OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=392: XANTHOSINE" "retention time=6.98122" "curatr spec id=spec115496" "scan number=2352" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.292137686217541" "computed normalized entropy=0.6900765708415012" "computed mass accuracy=1.4605034546988795" "computed mass error=-4.16364040006556E-4" "SPLASH=splash10-0udi-2920000000-2cbca7d82e8d07991a9b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=849.15707505" "pubchem=439869" "SMILES=CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C" "InChI=InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1" "computed SMILES=O=C(SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C=C(C)C" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=393: 3-METHYLCROTONYL-COA" "retention time=16.64995" "curatr spec id=spec117323" "scan number=5634" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3083185388274634" "computed normalized entropy=0.5142583066859597" "computed mass accuracy=2.737155625532394" "computed mass error=-0.0023270257631793356" "SPLASH=splash10-03el-5696000000-51427ed944c637fb3ea9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=362.17025318" "pubchem=638678" "SMILES=C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N" "InChI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1" "computed SMILES=O=C(N1CCCC1C(=N)O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3" "dataset=IROA_PLATE_neg_2_F.mzML" "standard=394: THYROTROPIN RELEASING HORMONE" "retention time=1.5883483" "curatr spec id=spec43204" "scan number=698" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.867843676638564" "computed normalized entropy=0.631225534347934" "computed mass accuracy=1.185877468543891" "computed mass error=4.282955450207737E-4" "SPLASH=splash10-0uxr-1980000000-2233c91c912456800eab" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=362.17025318" "pubchem=638678" "SMILES=C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N" "InChI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1" "computed SMILES=O=C(N1CCCC1C(=N)O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=394: THYROTROPIN RELEASING HORMONE" "retention time=1.5827438" "curatr spec id=spec114132" "scan number=530" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.031147365629033" "computed normalized entropy=0.4813706971401917" "computed mass accuracy=1.337504574526458" "computed mass error=-4.8575095695468917E-4" "SPLASH=splash10-00xs-1690000000-07bb5f4619b66ca2f95d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=362.17025318" "pubchem=638678" "SMILES=C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N" "InChI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1" "computed SMILES=O=C(N1CCCC1C(=N)O)C(N=C(O)C2N=C(O)CC2)CC3=CN=CN3" "dataset=IROA_PLATE_pos_2_F.mzML" "standard=394: THYROTROPIN RELEASING HORMONE" "retention time=1.6385745" "curatr spec id=spec114149" "scan number=549" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.624139603335989" "computed normalized entropy=0.36855980882927253" "computed mass accuracy=2.65006014456958" "computed mass error=-0.0010206930589902186" "SPLASH=splash10-000i-0049000000-647b6eb5642d14a22980" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.0640568" "pubchem=99715" "SMILES=CC(=O)N[C@@H](CC(=O)N)C(=O)O" "InChI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1" "computed SMILES=O=C(O)C(N=C(O)C)CC(=N)O" "dataset=IROA_PLATE_neg_2_G.mzML" "standard=400: N-ALPHA-ACETYL-L-ASPARAGINE" "retention time=5.7114688" "curatr spec id=spec45264" "scan number=2506" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.419414760418648" "computed normalized entropy=0.6751505439122937" "computed mass accuracy=5.839499795959442" "computed mass error=-0.0010105591350111354" "SPLASH=splash10-0a4i-3900000000-3a3a29fd20a81ec5d729" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.0640568" "pubchem=99715" "SMILES=CC(=O)N[C@@H](CC(=O)N)C(=O)O" "InChI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1" "computed SMILES=O=C(O)C(N=C(O)C)CC(=N)O" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=400: N-ALPHA-ACETYL-L-ASPARAGINE" "retention time=5.9377132" "curatr spec id=spec116546" "scan number=1991" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.042730743468807" "computed normalized entropy=0.683092390669225" "computed mass accuracy=1.4874515043988674" "computed mass error=-2.604097300036301E-4" "SPLASH=splash10-053i-5900000000-c57e4e552c5579df5063" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.0640568" "pubchem=99715" "SMILES=CC(=O)N[C@@H](CC(=O)N)C(=O)O" "InChI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1" "computed SMILES=O=C(O)C(N=C(O)C)CC(=N)O" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=400: N-ALPHA-ACETYL-L-ASPARAGINE" "retention time=5.9877606" "curatr spec id=spec116564" "scan number=2008" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.9252310678839484" "computed normalized entropy=0.6567137390351941" "computed mass accuracy=1.3488758804542018" "computed mass error=-2.6580005101095594E-4" "SPLASH=splash10-0002-1900000000-f4859cb4f53825243868" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=129.07897859" "pubchem=439227" "SMILES=C1CCN[C@@H](C1)C(=O)O" "InChI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" "computed SMILES=O=C(O)C1NCCCC1" "dataset=IROA_PLATE_neg_2_G.mzML" "standard=401: PIPECOLATE" "retention time=1.1963243" "curatr spec id=spec45195" "scan number=531" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1377617181548358" "computed normalized entropy=0.4201405563647796" "computed mass accuracy=10.144942650871096" "computed mass error=-0.0012992668970071009" "SPLASH=splash10-004i-0900000000-10566bec926e1f88021c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=129.07897859" "pubchem=439227" "SMILES=C1CCN[C@@H](C1)C(=O)O" "InChI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" "computed SMILES=O=C(O)C1NCCCC1" "dataset=IROA_PLATE_neg_2_G.mzML" "standard=401: PIPECOLATE" "retention time=2.3956732" "curatr spec id=spec45221" "scan number=1064" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2854833855927834" "computed normalized entropy=0.10542027081942135" "computed mass accuracy=10.04698137548096" "computed mass error=-0.0012867210830052045" "SPLASH=splash10-004i-0900000000-13536291c0334b238021" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=129.07897859" "pubchem=439227" "SMILES=C1CCN[C@@H](C1)C(=O)O" "InChI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" "computed SMILES=O=C(O)C1NCCCC1" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=401: PIPECOLATE" "retention time=2.5588115" "curatr spec id=spec115832" "scan number=860" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9524781753245682" "computed normalized entropy=0.29590398236737453" "computed mass accuracy=1.4438301246485712" "computed mass error=-1.8782218199930867E-4" "SPLASH=splash10-001i-9600000000-1124602ec36e97609e0c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=5958" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_2_G.mzML" "standard=402: D-GLUCOSE-6-PHOSPHATE" "retention time=8.2614946" "curatr spec id=spec45342" "scan number=3587" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0622367104123394" "computed normalized entropy=0.29642279799698323" "computed mass accuracy=0.03524885172543436" "computed mass error=9.13024399551432E-6" "SPLASH=splash10-0002-9000000000-dfd3d05951ded6ef9c11" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=5958" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=402: D-GLUCOSE-6-PHOSPHATE" "retention time=8.5387381" "curatr spec id=spec117024" "scan number=2884" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.303421044618447" "computed normalized entropy=0.7455557732562585" "computed mass accuracy=1.5406669912244635" "computed mass error=-4.284026600203106E-4" "SPLASH=splash10-004j-8940000000-0249863a2b2969875a5c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=5958" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=402: D-GLUCOSE-6-PHOSPHATE" "retention time=8.558863" "curatr spec id=spec117028" "scan number=2891" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.492835786760092" "computed normalized entropy=0.7164501363129702" "computed mass accuracy=1.8833749740042156" "computed mass error=-4.916296170449641E-4" "SPLASH=splash10-002b-8920000000-86727e292121630ddff2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=743.07545344" "pubchem=5886" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N" "InChI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" "computed SMILES=O=P(O)(O)OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)COP(=O)(O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O" "dataset=IROA_PLATE_neg_2_G.mzML" "standard=403: BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE" "retention time=12.716721" "curatr spec id=spec45524" "scan number=5489" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6454713614489394" "computed normalized entropy=0.7033583111972005" "computed mass accuracy=1355.3455384943227" "computed mass error=-1.0057608462117287" "SPLASH=splash10-0adi-6971510000-0a3a8ed6b7bf1a147364" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=743.07545344" "pubchem=5886" "SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N" "InChI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" "computed SMILES=O=P(O)(O)OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)COP(=O)(O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=403: BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE" "retention time=11.378521" "curatr spec id=spec117458" "scan number=3845" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.334739993092464" "computed normalized entropy=0.3301318496036158" "computed mass accuracy=1356.8433730777274" "computed mass error=-1.0096005654928604" "SPLASH=splash10-000i-0900100000-4bb61a1bd49866bc9586" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=564.07575675" "pubchem=443210" "SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O" "InChI=InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1" "computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2)C" "dataset=IROA_PLATE_neg_2_G.mzML" "standard=407: THYMIDINE-5&#39;-DIPHOSPHO-ALPHA-D-GLUCOSE" "retention time=8.0633872" "curatr spec id=spec45331" "scan number=3502" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6043526723966757" "computed normalized entropy=0.6498967148511744" "computed mass accuracy=0.3659592552357155" "computed mass error=2.060601970015341E-4" "SPLASH=splash10-00ba-9877000000-c5f86e9d45cdc93160ec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=564.07575675" "pubchem=443210" "SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O" "InChI=InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1" "computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2)C" "dataset=IROA_PLATE_pos_2_G.mzML" "standard=407: THYMIDINE-5&#39;-DIPHOSPHO-ALPHA-D-GLUCOSE" "retention time=8.3799749" "curatr spec id=spec116999" "scan number=2830" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5746841507466953" "computed normalized entropy=0.16036866572115477" "computed mass accuracy=2.1492798867856893" "computed mass error=-0.0012511137210822199" "SPLASH=splash10-001i-9000000000-819210d67fec32727950" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.04259308" "pubchem=10972" "SMILES=CC(=O)NCC(=O)O" "InChI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)" "computed SMILES=O=C(O)CN=C(O)C" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=411: N-ACETYLGLYCINE" "retention time=5.3999887" "curatr spec id=spec46098" "scan number=2374" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2642488552072904" "computed normalized entropy=0.46684838216541386" "computed mass accuracy=11.632253699885364" "computed mass error=-0.0013497365459897992" "SPLASH=splash10-01b9-7900000000-26863ea006555e82e2a7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=421: Adenosine monophosphate" "retention time=10.185125" "curatr spec id=spec46589" "scan number=4443" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2363675866453172" "computed normalized entropy=0.35060725584202534" "computed mass accuracy=0.1536662830841336" "computed mass error=5.317711799079916E-5" "SPLASH=splash10-004i-9100000000-10345f57825100bdedd8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=347.06308479" "pubchem=6083" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_pos_2_H.mzML" "standard=421: Adenosine monophosphate" "retention time=8.828133" "curatr spec id=spec118071" "scan number=2974" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6937472899316217" "computed normalized entropy=0.16744502309145076" "computed mass accuracy=1.7006760126029157" "computed mass error=-5.919539059391354E-4" "SPLASH=splash10-000i-0900000000-4e3e3a83dfc81859cede" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=196.05830272" "pubchem=10690" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O" "InChI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=422: GLUCONIC ACID" "retention time=6.1882399" "curatr spec id=spec46182" "scan number=2710" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.28854338744765" "computed normalized entropy=0.5911714170871564" "computed mass accuracy=3.5378135601779963" "computed mass error=-6.900517259964545E-4" "SPLASH=splash10-004j-8900000000-f807e2b303bcbdfe75dd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.04807239" "pubchem=65065" "SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O" "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" "computed SMILES=O=C(O)CC(N=C(O)C)C(=O)O" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=412: N-ACETYL-L-ASPARTIC ACID" "retention time=8.0209492" "curatr spec id=spec46388" "scan number=3500" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.159438475203928" "computed normalized entropy=0.6708672818381702" "computed mass accuracy=5.84229343638617" "computed mass error=-0.0010167914620069496" "SPLASH=splash10-000i-9600000000-bfdd8519d35e9949a76c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=428.01343127" "pubchem=6831" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=413: INOSINE 5&#39;-DIPHOSPHATE" "retention time=19.598576" "curatr spec id=spec47420" "scan number=8422" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9771491014383005" "computed normalized entropy=0.5561056378288963" "computed mass accuracy=9.005578323613783" "computed mass error=0.003845471999966321" "SPLASH=splash10-0570-5910100000-55722819aea8a0ba4baf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=411.03450106" "pubchem=188966" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=414: 2&#39;-DEOXYADENOSINE 5&#39;-DIPHOSPHATE" "retention time=15.387465" "curatr spec id=spec47012" "scan number=6657" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8056657471850412" "computed normalized entropy=0.530891196412311" "computed mass accuracy=0.3723568487793321" "computed mass error=1.526765020116727E-4" "SPLASH=splash10-056r-9611000000-298959157047fd09d29d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=411.03450106" "pubchem=188966" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O" "dataset=IROA_PLATE_pos_2_H.mzML" "standard=414: 2&#39;-DEOXYADENOSINE 5&#39;-DIPHOSPHATE" "retention time=12.854255" "curatr spec id=spec118476" "scan number=4338" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.125080516444486" "computed normalized entropy=0.4529786683469595" "computed mass accuracy=2.094894573538514" "computed mass error=-8.631822730080785E-4" "SPLASH=splash10-000i-1900000000-497b109477bff3d3a438" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=276.02463362" "pubchem=91493" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=418: 6-PHOSPHOGLUCONIC ACID" "retention time=12.309568" "curatr spec id=spec46735" "scan number=5350" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.27629527160321" "computed normalized entropy=0.5357885891158929" "computed mass accuracy=0.9462305919175819" "computed mass error=2.602300829721571E-4" "SPLASH=splash10-002b-9110000000-994a4e9c991acc04ee7f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=276.02463362" "pubchem=91493" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O" "dataset=IROA_PLATE_pos_2_H.mzML" "standard=418: 6-PHOSPHOGLUCONIC ACID" "retention time=11.07575" "curatr spec id=spec118279" "scan number=3736" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.5616639853748886" "computed normalized entropy=0.8060177547682286" "computed mass accuracy=1.6318477427056535" "computed mass error=-4.7985784499360307E-4" "SPLASH=splash10-0hta-4930000000-5ae53702b44249c198fe" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.04734412" "pubchem=11671" "SMILES=CC(C)(C(=O)O)O" "InChI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)" "computed SMILES=O=C(O)C(O)(C)C" "dataset=IROA_PLATE_neg_2_H.mzML" "standard=419: ALPHA-HYDROXYISOBUTYRIC ACID" "retention time=5.009985" "curatr spec id=spec46056" "scan number=2208" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3069049001220556" "computed normalized entropy=0.5095246408355856" "computed mass accuracy=13.887440170411569" "computed mass error=-0.001430942908982047" "SPLASH=splash10-0zfr-7900000000-b52a1abe8123ce10cded" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=265.11230733" "pubchem=1130" "SMILES=CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO" "InChI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" "computed SMILES=N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=433: THIAMINE" "retention time=0.98992575" "curatr spec id=spec118270" "scan number=329" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3685213765341162" "computed normalized entropy=0.37354943323524653" "computed mass accuracy=16.205806825175873" "computed mass error=-0.004312603777748336" "SPLASH=splash10-00di-0900000000-e0188f65d7720f5427e5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=439220" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=434: 2&#39;-DEOXYGUANOSINE 5&#39;-DIPHOSPHATE" "retention time=14.738781" "curatr spec id=spec120371" "scan number=4980" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2095138876710916" "computed normalized entropy=0.4777355406986876" "computed mass accuracy=7.730726100346495" "computed mass error=0.0033090599999923143" "SPLASH=splash10-0udi-2910000000-14906df8aa6ae5ef9bdd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.11027872" "pubchem=725" "SMILES=C[N+](C)(C)CCCC(=O)[O-]" "InChI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" "computed SMILES=O=C([O-])CCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=424: DEOXYCARNITINE" "retention time=4.2970197" "curatr spec id=spec118612" "scan number=1436" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1538613142738596" "computed normalized entropy=0.3630716708620163" "computed mass accuracy=2.4987535756378567" "computed mass error=-3.6511084999801824E-4" "SPLASH=splash10-000b-7900000000-5e04c50bd94b5b2b21ac" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.11027872" "pubchem=725" "SMILES=C[N+](C)(C)CCCC(=O)[O-]" "InChI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" "computed SMILES=O=C([O-])CCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=424: DEOXYCARNITINE" "retention time=4.3594611" "curatr spec id=spec118621" "scan number=1458" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3042952583064396" "computed normalized entropy=0.6089270045170819" "computed mass accuracy=2.5714025522061155" "computed mass error=-3.7572608698610566E-4" "SPLASH=splash10-0002-5900000000-cbe346617b52ccf973c5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.11027872" "pubchem=725" "SMILES=C[N+](C)(C)CCCC(=O)[O-]" "InChI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" "computed SMILES=O=C([O-])CCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=424: DEOXYCARNITINE" "retention time=4.4730187" "curatr spec id=spec118638" "scan number=1496" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.150686461505706" "computed normalized entropy=0.37226485202606097" "computed mass accuracy=2.3013347677317495" "computed mass error=-3.362646349955867E-4" "SPLASH=splash10-000b-7900000000-d84b7322df8f89f41730" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=130.06299418" "pubchem=10428" "SMILES=CC1(CCOC(=O)C1)O" "InChI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3" "computed SMILES=O=C1OCCC(O)(C)C1" "dataset=IROA_retest_pos_Mix24.mzML" "standard=426: MEVALOLACTONE" "retention time=1.7319063" "curatr spec id=spec187076" "scan number=469" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6723539826407259" "computed normalized entropy=0.6520027297130774" "computed mass accuracy=0.019434719698649044" "computed mass error=2.5473140112808323E-6" "SPLASH=splash10-014i-9300000000-9e923919c344326ec479" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=130.06299418" "pubchem=10428" "SMILES=CC1(CCOC(=O)C1)O" "InChI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3" "computed SMILES=O=C1OCCC(O)(C)C1" "dataset=IROA_retest_pos_Mix24.mzML" "standard=426: MEVALOLACTONE" "retention time=1.7598458" "curatr spec id=spec187080" "scan number=481" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7724280562878807" "computed normalized entropy=0.6392682917847475" "computed mass accuracy=0.03842305959515792" "computed mass error=5.036120995782767E-6" "SPLASH=splash10-014i-9300000000-7068a64d72764fd706fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=566.05502131" "pubchem=8629" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O" "InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=427: URIDINE 5&#39;-DIPHOSPHOGLUCOSE" "retention time=8.7449457" "curatr spec id=spec119340" "scan number=2956" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6918723581816546" "computed normalized entropy=0.39433360957930547" "computed mass accuracy=2.861442327947317" "computed mass error=-0.0016713317578478382" "SPLASH=splash10-0002-9101000000-6bd04a670b1b7a0c6395" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=566.05502131" "pubchem=8629" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O" "InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "dataset=IROA_retest_pos_Mix25.mzML" "standard=427: URIDINE 5&#39;-DIPHOSPHOGLUCOSE" "retention time=1.6478666" "curatr spec id=spec187123" "scan number=407" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8116324347639949" "computed normalized entropy=0.2625756349228342" "computed mass accuracy=2.2807420710159443" "computed mass error=-0.0012933198869404805" "SPLASH=splash10-0002-9000000000-2abbb45762705a2aee46" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=566.05502131" "pubchem=8629" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O" "InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "dataset=IROA_retest_neg_Mix_25.mzML" "standard=427: URIDINE 5&#39;-DIPHOSPHOGLUCOSE" "retention time=1.656691" "curatr spec id=spec212275" "scan number=869" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3891894918773926" "computed normalized entropy=0.6433669386138322" "computed mass accuracy=1.0161142668902063" "computed mass error=5.741536581354012E-4" "SPLASH=splash10-00b9-9257000000-c72799c29361becf1638" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=566.05502131" "pubchem=8629" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O" "InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "dataset=IROA_retest_neg_Mix_25.mzML" "standard=427: URIDINE 5&#39;-DIPHOSPHOGLUCOSE" "retention time=1.6674702" "curatr spec id=spec212276" "scan number=875" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4008026949105847" "computed normalized entropy=0.6464941710532712" "computed mass accuracy=0.9548166312039728" "computed mass error=5.395174990781015E-4" "SPLASH=splash10-00b9-9257000000-89c40c11e1f86fcdaccc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=467.97361416" "pubchem=65070" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2" "dataset=IROA_retest_neg_Mix_26.mzML" "standard=429: 2&#39;-DEOXYURIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.6454935" "curatr spec id=spec212302" "scan number=837" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8356179623725952" "computed normalized entropy=0.5775918409071203" "computed mass accuracy=7.844079919554726" "computed mass error=0.0036629500000344706" "SPLASH=splash10-0a4i-1922000000-220cfb8e62badcd1d745" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=467.97361416" "pubchem=65070" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2" "dataset=IROA_retest_neg_Mix_26.mzML" "standard=429: 2&#39;-DEOXYURIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.6861556" "curatr spec id=spec212310" "scan number=859" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8424017902749077" "computed normalized entropy=0.5141320087647342" "computed mass accuracy=0.17720952838712384" "computed mass error=8.2750899025541E-5" "SPLASH=splash10-0a4i-1922000000-9fdd75065ff8916b70b5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=467.97361416" "pubchem=65070" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2" "dataset=IROA_retest_pos_Mix26.mzML" "standard=429: 2&#39;-DEOXYURIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.660129" "curatr spec id=spec219786" "scan number=415" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.18249981860975747" "computed normalized entropy=0.064414428582522" "computed mass accuracy=2.926264617217533" "computed mass error=-0.0013723581658950934" "SPLASH=splash10-001i-9000000000-f04b0812bdd570549f77" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=467.97361416" "pubchem=65070" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2" "dataset=IROA_retest_pos_Mix26.mzML" "standard=429: 2&#39;-DEOXYURIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.6670018" "curatr spec id=spec219787" "scan number=418" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.17573615760840755" "computed normalized entropy=0.06338342077163271" "computed mass accuracy=3.0885270986805287" "computed mass error=-0.0014484557109994967" "SPLASH=splash10-001i-9000000000-1a24d5dd5e15c5c61d19" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=467.97361416" "pubchem=65070" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2" "dataset=IROA_retest_pos_Mix26.mzML" "standard=429: 2&#39;-DEOXYURIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.7899237" "curatr spec id=spec219823" "scan number=464" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2813849040207634" "computed normalized entropy=0.12220391110709367" "computed mass accuracy=1.8957098382771223" "computed mass error=-8.890499999552048E-4" "SPLASH=splash10-001i-9000000000-97d1cf2206e1aaa52a5c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.06604493" "pubchem=1014" "SMILES=C[N+](C)(C)CCOP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=430: PHOSPHOCHOLINE" "retention time=7.3675172" "curatr spec id=spec119082" "scan number=2483" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.239676504669049" "computed normalized entropy=0.5470171038691287" "computed mass accuracy=5473.953945940904" "computed mass error=-1.0076070696257489" "SPLASH=splash10-001i-3900000000-d46eabbdc314366a54a4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=183.06604493" "pubchem=1014" "SMILES=C[N+](C)(C)CCOP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_A.mzML" "standard=430: PHOSPHOCHOLINE" "retention time=7.5554742" "curatr spec id=spec119116" "scan number=2548" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.262819058746871" "computed normalized entropy=0.5400967855533616" "computed mass accuracy=5473.932413367234" "computed mass error=-1.0076031276387027" "SPLASH=splash10-001i-3900000000-5614fcb5831626347db7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=483.96852878" "pubchem=337" "SMILES=CC(=O)C(C(CO)O)O" "InChI=InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3" "computed SMILES=O=C(C)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_26.mzML" "standard=431: URIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.6684579" "curatr spec id=spec212307" "scan number=850" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8597000195824962" "computed normalized entropy=0.5580990043989572" "computed mass accuracy=724510.8857311951" "computed mass error=349.910856089095" "SPLASH=splash10-0a4i-1911000000-d0bd8f859b199986cfcc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=483.96852878" "pubchem=337" "SMILES=CC(=O)C(C(CO)O)O" "InChI=InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3" "computed SMILES=O=C(C)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_26.mzML" "standard=431: URIDINE 5&#39;-TRIPHOSPHATE" "retention time=1.6792682" "curatr spec id=spec212309" "scan number=856" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8005437110422897" "computed normalized entropy=0.6010362564563262" "computed mass accuracy=724510.8519119251" "computed mass error=349.91079680035295" "SPLASH=splash10-0a4i-1911000000-6813d0cfcd7765e288c5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=125.05891184" "pubchem=65040" "SMILES=CC1=C(NC(=O)N=C1)N" "InChI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" "computed SMILES=N=C1NC(O)=NC=C1C" "dataset=IROA_PLATE_neg_3_B.mzML" "standard=435: 5-METHYLCYTOSINE HYDROCLORIDE" "retention time=1.3640001" "curatr spec id=spec47974" "scan number=626" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0961416807095397" "computed normalized entropy=0.38688991882984375" "computed mass accuracy=10.733248311191568" "computed mass error=-0.0013314627200031737" "SPLASH=splash10-0089-9600000000-9f317d8e30486a3a5ae5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.05891184" "pubchem=65040" "SMILES=CC1=C(NC(=O)N=C1)N" "InChI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" "computed SMILES=N=C1NC(O)=NC=C1C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=435: 5-METHYLCYTOSINE HYDROCLORIDE" "retention time=1.3379609" "curatr spec id=spec118734" "scan number=446" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3771165249382338" "computed normalized entropy=0.1238672181441458" "computed mass accuracy=1.6803604248493509" "computed mass error=-2.1183627700338548E-4" "SPLASH=splash10-004i-0900000000-52934f8c59ba570e2f96" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.05891184" "pubchem=65040" "SMILES=CC1=C(NC(=O)N=C1)N" "InChI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" "computed SMILES=N=C1NC(O)=NC=C1C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=435: 5-METHYLCYTOSINE HYDROCLORIDE" "retention time=1.3907439" "curatr spec id=spec118740" "scan number=464" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4826468798276671" "computed normalized entropy=0.1499426837465622" "computed mass accuracy=1.8318462069818677" "computed mass error=-2.3093344499613977E-4" "SPLASH=splash10-004i-0900000000-d662151c4bbf32e9e52c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.05891184" "pubchem=65040" "SMILES=CC1=C(NC(=O)N=C1)N" "InChI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" "computed SMILES=N=C1NC(O)=NC=C1C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=435: 5-METHYLCYTOSINE HYDROCLORIDE" "retention time=1.3932065" "curatr spec id=spec118741" "scan number=465" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6123941468670668" "computed normalized entropy=0.4948883889874584" "computed mass accuracy=3.267061979933069" "computed mass error=-4.8368083599825695E-4" "SPLASH=splash10-0002-0900000000-3c680ab68ab7ff7e8985" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.05891184" "pubchem=65040" "SMILES=CC1=C(NC(=O)N=C1)N" "InChI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" "computed SMILES=N=C1NC(O)=NC=C1C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=435: 5-METHYLCYTOSINE HYDROCLORIDE" "retention time=1.6929316" "curatr spec id=spec118769" "scan number=566" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.39953584267533293" "computed normalized entropy=0.13569167012876593" "computed mass accuracy=0.16195269847620877" "computed mass error=-2.0416756001395697E-5" "SPLASH=splash10-004i-0900000000-74472ca8cdfe652f1859" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.98237488" "pubchem=1005" "SMILES=C=C(C(=O)O)OP(=O)(O)O" "InChI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" "computed SMILES=O=C(O)C(OP(=O)(O)O)=C" "dataset=IROA_PLATE_neg_3_B.mzML" "standard=444: PHOSPHO(ENOL)PYRUVIC ACID" "retention time=14.702831" "curatr spec id=spec49099" "scan number=6364" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3728814122656409" "computed normalized entropy=0.11892269179490224" "computed mass accuracy=5.990320093273471" "computed mass error=-0.0010002282959931108" "SPLASH=splash10-004i-9000000000-c08e4f8bf5bb1ac36915" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65127" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_3_B.mzML" "standard=445: D-MANNOSE 6-PHOSPHATE" "retention time=8.1419634" "curatr spec id=spec48515" "scan number=3576" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.346110304417908" "computed normalized entropy=0.3756392327028844" "computed mass accuracy=0.16402299951762642" "computed mass error=-4.248563101327818E-5" "SPLASH=splash10-004i-9010000000-27302e53eddceb71358c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65127" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=445: D-MANNOSE 6-PHOSPHATE" "retention time=8.6195815" "curatr spec id=spec119996" "scan number=2902" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.8120071626889342" "computed normalized entropy=0.7659656634222223" "computed mass accuracy=1.9919613213719993" "computed mass error=-5.199745609729689E-4" "SPLASH=splash10-054w-5930000000-ef9a0ffc5973f759bc6f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65127" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=445: D-MANNOSE 6-PHOSPHATE" "retention time=8.6195815" "curatr spec id=spec119997" "scan number=2902" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.8120071626889342" "computed normalized entropy=0.7659656634222223" "computed mass accuracy=1.9919613213719993" "computed mass error=-5.199745609729689E-4" "SPLASH=splash10-054w-5930000000-ef9a0ffc5973f759bc6f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.99293956" "pubchem=724" "SMILES=C(C(C(=O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" "computed SMILES=O=C(O)C(O)COP(=O)(O)O" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=446: D-(-)-3-PHOSPHOGLYCERIC ACID" "retention time=11.704351" "curatr spec id=spec120499" "scan number=3946" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.441531292913807" "computed normalized entropy=0.554047388979804" "computed mass accuracy=1.869686157001579" "computed mass error=-3.496310600041852E-4" "SPLASH=splash10-0005-8900000000-cc3bc69e51b1907e9020" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.99293956" "pubchem=724" "SMILES=C(C(C(=O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" "computed SMILES=O=C(O)C(O)COP(=O)(O)O" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=446: D-(-)-3-PHOSPHOGLYCERIC ACID" "retention time=11.704351" "curatr spec id=spec120500" "scan number=3946" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.441531292913807" "computed normalized entropy=0.554047388979804" "computed mass accuracy=1.869686157001579" "computed mass error=-3.496310600041852E-4" "SPLASH=splash10-0005-8900000000-cc3bc69e51b1907e9020" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.99293956" "pubchem=724" "SMILES=C(C(C(=O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" "computed SMILES=O=C(O)C(O)COP(=O)(O)O" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=446: D-(-)-3-PHOSPHOGLYCERIC ACID" "retention time=11.704351" "curatr spec id=spec120501" "scan number=3946" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.441531292913807" "computed normalized entropy=0.554047388979804" "computed mass accuracy=1.869686157001579" "computed mass error=-3.496310600041852E-4" "SPLASH=splash10-0005-8900000000-cc3bc69e51b1907e9020" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.99293956" "pubchem=724" "SMILES=C(C(C(=O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" "computed SMILES=O=C(O)C(O)COP(=O)(O)O" "dataset=PG_std_Neg_50ppm_fresh.mzML" "standard=446: D-(-)-3-PHOSPHOGLYCERIC ACID" "retention time=13.084438" "curatr spec id=spec396346" "scan number=5223" "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=1.3156539990509033" "computed normalized entropy=0.4858307274050591" "computed mass accuracy=5.94731387826482" "computed mass error=-0.0011001612589893739" "SPLASH=splash10-004i-9200000000-925ae7858bbcec18df74" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.99293956" "pubchem=724" "SMILES=C(C(C(=O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" "computed SMILES=O=C(O)C(O)COP(=O)(O)O" "dataset=PG_std_Neg_50ppm_fresh.mzML" "standard=446: D-(-)-3-PHOSPHOGLYCERIC ACID" "retention time=13.258144" "curatr spec id=spec396347" "scan number=5296" "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=1.2020845192259195" "computed normalized entropy=0.4158927016713204" "computed mass accuracy=5.493344687994376" "computed mass error=-0.001016184428010547" "SPLASH=splash10-004i-9200000000-83d208fb7d67b7eebc06" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=106.02660867" "pubchem=439194" "SMILES=C([C@H](C(=O)O)O)O" "InChI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" "computed SMILES=O=C(O)C(O)CO" "dataset=IROA_PLATE_neg_3_B.mzML" "standard=436: GLYCERATE" "retention time=5.9620086" "curatr spec id=spec48330" "scan number=2644" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.289209880308976" "computed normalized entropy=0.46498417524670344" "computed mass accuracy=13.658066937127852" "computed mass error=-0.0014343414849946612" "SPLASH=splash10-0a4i-8900000000-34289186358b3f4b09cd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=305.04128672" "pubchem=53481030" "SMILES=C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O" "InChI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1" "computed SMILES=O=P1(O)OC2C(OC(CO)C2O1)N3C=CC(=N)N=C3O" "dataset=IROA_PLATE_neg_3_B.mzML" "standard=437: CYTIDINE 2&#39;,3&#39;-CYCLIC MONO-PHOS-PHATE" "retention time=6.2789191" "curatr spec id=spec48361" "scan number=2778" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7790606479070553" "computed normalized entropy=0.2420287983426495" "computed mass accuracy=0.0013544637901204458" "computed mass error=-4.1180305743182544E-7" "SPLASH=splash10-03di-0900000000-3f3db7d15ba65a668dac" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=305.04128672" "pubchem=53481030" "SMILES=C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O" "InChI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1" "computed SMILES=O=P1(O)OC2C(OC(CO)C2O1)N3C=CC(=N)N=C3O" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=437: CYTIDINE 2&#39;,3&#39;-CYCLIC MONO-PHOS-PHATE" "retention time=6.562361" "curatr spec id=spec119700" "scan number=2195" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.895312000933263" "computed normalized entropy=0.3987116946848425" "computed mass accuracy=1.6925000617444044" "computed mass error=-5.179863339890289E-4" "SPLASH=splash10-03di-0910000000-2c19dd86649f6bec60f9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.15247788" "pubchem=440120" "SMILES=C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N" "InChI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1" "computed SMILES=O=C([O-])C(N)CCCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=438: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE" "retention time=1.0611291" "curatr spec id=spec118702" "scan number=352" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.818786124679088" "computed normalized entropy=0.4518328495036227" "computed mass accuracy=1.7680493838622744" "computed mass error=-3.344431949869886E-4" "SPLASH=splash10-001i-5900000000-5fc8eb50d401aa249efe" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.15247788" "pubchem=440120" "SMILES=C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N" "InChI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1" "computed SMILES=O=C([O-])C(N)CCCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=438: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE" "retention time=5.4258203" "curatr spec id=spec119460" "scan number=1808" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6228992918343847" "computed normalized entropy=0.4370183916410872" "computed mass accuracy=1.7002585445931713" "computed mass error=-3.2161994099055846E-4" "SPLASH=splash10-001i-6900000000-db89659a10075c10fa9e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.15247788" "pubchem=440120" "SMILES=C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N" "InChI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1" "computed SMILES=O=C([O-])C(N)CCCC[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_B.mzML" "standard=438: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE" "retention time=5.6021046" "curatr spec id=spec119494" "scan number=1868" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.60325211840432" "computed normalized entropy=0.42894431079776907" "computed mass accuracy=1.7121013472106832" "computed mass error=-3.2386011497465006E-4" "SPLASH=splash10-001i-5900000000-9de354a4feff38494211" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=265.03513872" "pubchem=1051" "SMILES=CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O" "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)" "computed SMILES=O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C" "dataset=IROA_retest_neg_Mix_28.mzML" "standard=442: PYRIDOXAL 5&#39;-PHOSPHATE" "retention time=1.7027985" "curatr spec id=spec273008" "scan number=855" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8714112538756598" "computed normalized entropy=0.3301979248789948" "computed mass accuracy=73209.82674480182" "computed mass error=18.010865549637003" "SPLASH=splash10-0002-9000000000-984eb836d239c2d0014f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=265.03513872" "pubchem=1051" "SMILES=CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O" "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)" "computed SMILES=O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C" "dataset=IROA_retest_neg_Mix_28.mzML" "standard=442: PYRIDOXAL 5&#39;-PHOSPHATE" "retention time=1.7457586" "curatr spec id=spec273011" "scan number=879" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0894914357100784" "computed normalized entropy=0.38454267413208293" "computed mass accuracy=73209.83822847322" "computed mass error=18.010868597985024" "SPLASH=splash10-0002-9000000000-3002d3e1259c5db4eec7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=265.03513872" "pubchem=1051" "SMILES=CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O" "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)" "computed SMILES=O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C" "dataset=IROA_retest_neg_Mix_28.mzML" "standard=442: PYRIDOXAL 5&#39;-PHOSPHATE" "retention time=1.8346601" "curatr spec id=spec273016" "scan number=927" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1185264997212978" "computed normalized entropy=0.43608131929289795" "computed mass accuracy=73210.163799238" "computed mass error=18.010955020987012" "SPLASH=splash10-0002-9000000000-88ce99c8c3b89a65aff2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=161.10519334" "pubchem=10917" "SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O" "InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=447: L-CARNITINE" "retention time=3.7037867" "curatr spec id=spec119636" "scan number=1242" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.7030905545739836" "computed normalized entropy=0.6945568776354502" "computed mass accuracy=1.7567225085039408" "computed mass error=-3.2340222796278795E-4" "SPLASH=splash10-0059-3900000000-55a46268e673e9c17363" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.10519334" "pubchem=10917" "SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O" "InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=447: L-CARNITINE" "retention time=3.7293177" "curatr spec id=spec119646" "scan number=1250" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9024794524741938" "computed normalized entropy=0.28397236190784936" "computed mass accuracy=2.108451521709096" "computed mass error=-3.418055619874849E-4" "SPLASH=splash10-03di-0900000000-dffdb5226957a2d978ba" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.10519334" "pubchem=10917" "SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O" "InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=447: L-CARNITINE" "retention time=3.896652" "curatr spec id=spec119669" "scan number=1307" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.643882367729077" "computed normalized entropy=0.6568077949100206" "computed mass accuracy=1.6802569262507174" "computed mass error=-3.093253899919546E-4" "SPLASH=splash10-0059-2900000000-ea5abf7da1f24d36bdcb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.10519334" "pubchem=10917" "SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O" "InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=447: L-CARNITINE" "retention time=3.9068832" "curatr spec id=spec119674" "scan number=1310" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9009844851030699" "computed normalized entropy=0.29148240397804304" "computed mass accuracy=2.2322391190036215" "computed mass error=-3.618729879519833E-4" "SPLASH=splash10-03di-1900000000-a925f4ff01e261b24317" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.10519334" "pubchem=10917" "SMILES=C[N+](C)(C)C[C@@H](CC(=O)[O-])O" "InChI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" "computed SMILES=O=C([O-])CC(O)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=447: L-CARNITINE" "retention time=3.9444955" "curatr spec id=spec119678" "scan number=1323" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1791807448165843" "computed normalized entropy=0.32416572227811663" "computed mass accuracy=2.329224698246181" "computed mass error=-3.775954879756682E-4" "SPLASH=splash10-03di-1900000000-bbcd966300e70a5489a7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.07897859" "pubchem=440266" "SMILES=C1=CC(=CC=C1[C@H](CN)O)O" "InChI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1" "computed SMILES=OC1=CC=C(C=C1)C(O)CN" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=456: OCTOPAMINE" "retention time=1.3353565" "curatr spec id=spec49019" "scan number=602" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1180064270803345" "computed normalized entropy=0.34314711489772404" "computed mass accuracy=7.070975244042697" "computed mass error=-0.0010752876410151657" "SPLASH=splash10-001i-0900000000-61b8a586a894ca21611d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.07897859" "pubchem=440266" "SMILES=C1=CC(=CC=C1[C@H](CN)O)O" "InChI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1" "computed SMILES=OC1=CC=C(C=C1)C(O)CN" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=456: OCTOPAMINE" "retention time=1.3196228" "curatr spec id=spec119246" "scan number=440" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.04571064288773" "computed normalized entropy=0.5957245968231384" "computed mass accuracy=2.1450171582223" "computed mass error=-3.305169509815187E-4" "SPLASH=splash10-0udr-1900000000-935511806bcdefc08ffb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.11609237" "pubchem=92907" "SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O" "InChI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" "computed SMILES=O=C(O)C(N=C(O)C)CCCCN" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=457: NALPHA-ACETYL-L-LYSINE" "retention time=4.7990408" "curatr spec id=spec49442" "scan number=2162" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1670983787117208" "computed normalized entropy=0.35411290854533084" "computed mass accuracy=4.501883633401009" "computed mass error=-8.42338325981018E-4" "SPLASH=splash10-0002-0900000000-9506e4b185e3e072a38c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.11609237" "pubchem=92907" "SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O" "InChI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" "computed SMILES=O=C(O)C(N=C(O)C)CCCCN" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=457: NALPHA-ACETYL-L-LYSINE" "retention time=4.9408958" "curatr spec id=spec119832" "scan number=1658" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1152949048855723" "computed normalized entropy=0.5556822835147651" "computed mass accuracy=1.1769573896144279" "computed mass error=-2.2258988397538815E-4" "SPLASH=splash10-003r-3900000000-f703049263a201f86e7b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.11609237" "pubchem=92907" "SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O" "InChI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" "computed SMILES=O=C(O)C(N=C(O)C)CCCCN" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=457: NALPHA-ACETYL-L-LYSINE" "retention time=5.1178506" "curatr spec id=spec119856" "scan number=1718" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0805642664957817" "computed normalized entropy=0.5602595638711341" "computed mass accuracy=1.4253018781854503" "computed mass error=-2.6955750794854794E-4" "SPLASH=splash10-003r-3900000000-40c7ba7c3ece356bb9f9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=566.05502131" "pubchem=23724458" "SMILES=C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O" "InChI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13?,14-/m1/s1" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=458: URIDINE 5&#39;-DIPHOSPHOGALACTOSE" "retention time=8.4932739" "curatr spec id=spec49783" "scan number=3726" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6567901187566134" "computed normalized entropy=0.6488926562923929" "computed mass accuracy=0.5772201551968886" "computed mass error=3.2615713507766486E-4" "SPLASH=splash10-00fs-9336000000-a9bbf43029169b318590" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=141.01909474" "pubchem=1015" "SMILES=C(COP(=O)(O)O)N" "InChI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)" "computed SMILES=O=P(O)(O)OCCN" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=448: ETHANOLAMINE PHOSPHATE" "retention time=7.4166929" "curatr spec id=spec49675" "scan number=3267" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8914361074917249" "computed normalized entropy=0.3871457824529701" "computed mass accuracy=12.987400900000457" "computed mass error=-0.001818366000009064" "SPLASH=splash10-004i-9000000000-14e856e0843a9cfa7f72" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=5.4598805" "curatr spec id=spec49508" "scan number=2444" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9526020440865932" "computed normalized entropy=0.6144018158033575" "computed mass accuracy=8.140574337617098" "computed mass error=-0.0011888876790067116" "SPLASH=splash10-006t-9700000000-3fdbd9d734e55baf5290" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_pos_Mix29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=3.5185046" "curatr spec id=spec226129" "scan number=1523" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9336170114051145" "computed normalized entropy=0.635113404797568" "computed mass accuracy=1.6203435490786389" "computed mass error=-2.3990837999576797E-4" "SPLASH=splash10-052r-9700000000-bb30586bac5551c7655f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_pos_Mix29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=3.5361755" "curatr spec id=spec226143" "scan number=1532" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7207145246732694" "computed normalized entropy=0.6354071737565711" "computed mass accuracy=0.7339335495988705" "computed mass error=-1.0866643995655068E-4" "SPLASH=splash10-052r-9700000000-f53154cbebbac0e16934" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_pos_Mix29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=3.5470173" "curatr spec id=spec226150" "scan number=1538" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9845866214840517" "computed normalized entropy=0.6624712892416234" "computed mass accuracy=2.046963322082097" "computed mass error=-3.030736569940018E-4" "SPLASH=splash10-052r-7900000000-4f96cf972c8c9ac15663" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_pos_Mix29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=3.557821" "curatr spec id=spec226159" "scan number=1544" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8938758635098147" "computed normalized entropy=0.6432043173283775" "computed mass accuracy=1.4619714999263604" "computed mass error=-2.1645981797746572E-4" "SPLASH=splash10-0002-2900000000-415bcd22731dca7c76d4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_neg_Mix_29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=1.6210701" "curatr spec id=spec273061" "scan number=820" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9803413616800523" "computed normalized entropy=0.6504604259579297" "computed mass accuracy=8.403064438369901" "computed mass error=-0.0012272226430241062" "SPLASH=splash10-00dj-9500000000-5e831e0b1cce28b6924f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_neg_Mix_29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=1.6279201" "curatr spec id=spec273062" "scan number=823" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9889510107877286" "computed normalized entropy=0.6532883404449434" "computed mass accuracy=8.520429843383374" "computed mass error=-0.0012443630870109246" "SPLASH=splash10-00dj-9500000000-bccd6da23cb2abf1319e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_neg_Mix_29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=1.6849363" "curatr spec id=spec273069" "scan number=851" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6745755387814278" "computed normalized entropy=0.6039754563484825" "computed mass accuracy=8.604395511074456" "computed mass error=-0.0012566257169908113" "SPLASH=splash10-0002-6900000000-f1523c62bc14c5cc34e0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_neg_Mix_29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=1.6930779" "curatr spec id=spec273070" "scan number=855" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4500389844761215" "computed normalized entropy=0.48403490434606355" "computed mass accuracy=8.406325838044825" "computed mass error=-0.0012276989490089818" "SPLASH=splash10-0002-4900000000-5fcc4a863c71bd4af4f9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=99478" "SMILES=CC(=O)OC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)COC(=O)C" "dataset=IROA_retest_neg_Mix_29.mzML" "standard=449: O-ACETYL-L-SERINE" "retention time=1.7256506" "curatr spec id=spec273074" "scan number=871" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7534235445709659" "computed normalized entropy=0.27821623995903516" "computed mass accuracy=8.309503228612" "computed mass error=-0.0012135586420072286" "SPLASH=splash10-0002-1900000000-845f3284a094362ccce9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=322.05660244" "pubchem=9700" "SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" "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" "computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)O)C(O)C2)C" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=450: THYMIDINE 5&#39;-MONOPHOSPHATE" "retention time=8.4035785" "curatr spec id=spec49771" "scan number=3688" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7109631503414564" "computed normalized entropy=0.5535230189033965" "computed mass accuracy=0.248800535119902" "computed mass error=7.987726399960593E-5" "SPLASH=splash10-004i-7900000000-9d298519091e42c702b8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=322.05660244" "pubchem=9700" "SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" "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" "computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)O)C(O)C2)C" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=450: THYMIDINE 5&#39;-MONOPHOSPHATE" "retention time=8.6618138" "curatr spec id=spec120441" "scan number=2927" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3877862544455595" "computed normalized entropy=0.4875182431384324" "computed mass accuracy=0.8253138873353146" "computed mass error=-2.666288850150522E-4" "SPLASH=splash10-001i-9101000000-65f3e39fe821db34e96c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=451: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=5.923665" "curatr spec id=spec49550" "scan number=2642" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2373322310878483" "computed normalized entropy=0.4064125840416134" "computed mass accuracy=0.49843317839757156" "computed mass error=1.6350871499071218E-4" "SPLASH=splash10-003r-2903000000-e02746f30a89da78b8ee" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=451: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=6.0496571" "curatr spec id=spec120020" "scan number=2032" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8635271756331728" "computed normalized entropy=0.3846934774345245" "computed mass accuracy=1.1045086839242433" "computed mass error=-3.6455350794994956E-4" "SPLASH=splash10-000i-0902000000-f8e1d781a0e62f89728e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=451: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=6.1247027" "curatr spec id=spec120031" "scan number=2058" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.456261791380768" "computed normalized entropy=0.5038281793623767" "computed mass accuracy=0.7347725906361292" "computed mass error=-2.4251871298019978E-4" "SPLASH=splash10-000i-0902000000-41f69da229594d762a92" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=439160" "SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O" "InChI=InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(O)(CO)C(O)C1O" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=453: D-FRUCTOSE 6-PHOSPHATE" "retention time=8.1965715" "curatr spec id=spec49749" "scan number=3600" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0770587863474395" "computed normalized entropy=0.3166704738026947" "computed mass accuracy=0.09484308054000865" "computed mass error=-2.4566484057686466E-5" "SPLASH=splash10-0002-9000000000-d051521ee3a5f5680b75" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=159296" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=454: ADENOSINE 3&#39;,5&#39;-DIPHOSPHATE" "retention time=20.225248" "curatr spec id=spec50520" "scan number=8807" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.999146091368277" "computed normalized entropy=0.5315181404538578" "computed mass accuracy=1.0364738517615508" "computed mass error=4.415612649495415E-4" "SPLASH=splash10-003r-4900000000-3e7f8064a49d2602817d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=159296" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=454: ADENOSINE 3&#39;,5&#39;-DIPHOSPHATE" "retention time=16.09961" "curatr spec id=spec121931" "scan number=5441" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.084919813549152" "computed normalized entropy=0.4393992911060539" "computed mass accuracy=7.730726100479295" "computed mass error=0.0033090600000491577" "SPLASH=splash10-000i-0900000000-674ebe87551a680fb029" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=427.02941568" "pubchem=159296" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N" "InChI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O" "dataset=IROA_PLATE_pos_3_C.mzML" "standard=454: ADENOSINE 3&#39;,5&#39;-DIPHOSPHATE" "retention time=16.09961" "curatr spec id=spec121932" "scan number=5441" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.084919813549152" "computed normalized entropy=0.4393992911060539" "computed mass accuracy=7.730726100479295" "computed mass error=0.0033090600000491577" "SPLASH=splash10-000i-0900000000-674ebe87551a680fb029" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=226.05897142" "pubchem=65124" "SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O" "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" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=455: 3-NITRO-L-TYROSINE" "retention time=7.4930489" "curatr spec id=spec49681" "scan number=3299" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.69382419268567" "computed normalized entropy=0.6047629458420114" "computed mass accuracy=1.388101840643933" "computed mass error=-3.123942390175216E-4" "SPLASH=splash10-03di-0900000000-b5b7f52b37d0b7d73a84" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=226.05897142" "pubchem=65124" "SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O" "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" "computed SMILES=O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O" "dataset=IROA_PLATE_neg_3_C.mzML" "standard=455: 3-NITRO-L-TYROSINE" "retention time=7.5737503" "curatr spec id=spec49689" "scan number=3333" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.32976214103903" "computed normalized entropy=0.5925395372695506" "computed mass accuracy=1.610548816697555" "computed mass error=-3.624561580011232E-4" "SPLASH=splash10-03di-0900000000-dcbe187cbd3cab5fa8b0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=156.01710661" "pubchem=967" "SMILES=C1=C(NC(=O)NC1=O)C(=O)O" "InChI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" "computed SMILES=O=C(O)C=1N=C(O)N=C(O)C1" "dataset=IROA_PLATE_neg_3_D.mzML" "standard=468: OROTATE" "retention time=5.8197192" "curatr spec id=spec50548" "scan number=2566" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7752263652173234" "computed normalized entropy=0.2632849146144598" "computed mass accuracy=7.713965192723901" "computed mass error=-0.0011957312140111753" "SPLASH=splash10-03di-0900000000-5de6b762f539a0b16b4f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=343.27225866" "pubchem=168381" "SMILES=CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C" "InChI=InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1" "computed SMILES=O=C([O-])CC(OC(=O)CCCCCCCCCCC)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=469: LAUROYLCARNITINE" "retention time=0.98454171" "curatr spec id=spec120532" "scan number=328" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1723655352618338" "computed normalized entropy=0.30284284695071556" "computed mass accuracy=0.8711638802662989" "computed mass error=-2.999236340315292E-4" "SPLASH=splash10-000i-9000000000-ca379ad865054da3fc97" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=343.27225866" "pubchem=168381" "SMILES=CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C" "InChI=InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1" "computed SMILES=O=C([O-])CC(OC(=O)CCCCCCCCCCC)C[N+](C)(C)C" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=469: LAUROYLCARNITINE" "retention time=1.0916994" "curatr spec id=spec120548" "scan number=366" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.2999378311742458" "computed normalized entropy=0.7530620204502325" "computed mass accuracy=2.676006091871078" "computed mass error=-9.801153199759938E-4" "SPLASH=splash10-0a4i-9638000000-b2beb7d33bf88999575f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.08987762" "pubchem=1052" "SMILES=CC1=NC=C(C(=C1O)CN)CO" "InChI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" "computed SMILES=OC=1C(=NC=C(C1CN)CO)C" "dataset=IROA_PLATE_neg_3_D.mzML" "standard=460: PYRIDOXAMINE" "retention time=2.1207802" "curatr spec id=spec50210" "scan number=952" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3775116861499113" "computed normalized entropy=0.6584230779172969" "computed mass accuracy=5.907308552485016" "computed mass error=-9.870026510157004E-4" "SPLASH=splash10-014i-0900000000-6f7177584fe387ce19ed" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.08987762" "pubchem=1052" "SMILES=CC1=NC=C(C(=C1O)CN)CO" "InChI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" "computed SMILES=OC=1C(=NC=C(C1CN)CO)C" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=460: PYRIDOXAMINE" "retention time=1.8716136" "curatr spec id=spec120647" "scan number=632" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7086038034054224" "computed normalized entropy=0.2201401489088001" "computed mass accuracy=1.7734753743250011" "computed mass error=-2.998891059746711E-4" "SPLASH=splash10-0udi-0900000000-216051e3a91d291fb588" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.08987762" "pubchem=1052" "SMILES=CC1=NC=C(C(=C1O)CN)CO" "InChI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" "computed SMILES=OC=1C(=NC=C(C1CN)CO)C" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=460: PYRIDOXAMINE" "retention time=2.1569216" "curatr spec id=spec120690" "scan number=729" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1769817513144347" "computed normalized entropy=0.331045436609481" "computed mass accuracy=1.6074426687826535" "computed mass error=-2.71813542980226E-4" "SPLASH=splash10-0udi-0900000000-abd8f7852c64d8c293a9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.08987762" "pubchem=1052" "SMILES=CC1=NC=C(C(=C1O)CN)CO" "InChI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" "computed SMILES=OC=1C(=NC=C(C1CN)CO)C" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=460: PYRIDOXAMINE" "retention time=2.2259987" "curatr spec id=spec120696" "scan number=752" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7273351624381479" "computed normalized entropy=0.2045749529607099" "computed mass accuracy=1.4620857132344458" "computed mass error=-2.4723417098471145E-4" "SPLASH=splash10-0udi-0900000000-dbbb1513e132bbb133ed" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=137" "SMILES=C(CC(=O)O)C(=O)CN" "InChI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" "computed SMILES=O=C(O)CCC(=O)CN" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=461: 5-AMINOLEVULINIC ACID" "retention time=4.4853236" "curatr spec id=spec121141" "scan number=1505" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2570639627641051" "computed normalized entropy=0.34077122291491363" "computed mass accuracy=14.011327550167955" "computed mass error=0.0021584396790217397" "SPLASH=splash10-0udi-0900000000-57eaee03a73a875636e4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=137" "SMILES=C(CC(=O)O)C(=O)CN" "InChI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" "computed SMILES=O=C(O)CCC(=O)CN" "dataset=IROA_retest_neg_Mix_30.mzML" "standard=461: 5-AMINOLEVULINIC ACID" "retention time=1.6331445" "curatr spec id=spec273191" "scan number=809" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2307299141711519" "computed normalized entropy=0.479826204205908" "computed mass accuracy=10.003049676841238" "computed mass error=-0.0013008932720026678" "SPLASH=splash10-001i-1900000000-16817c3c11333e332113" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=137" "SMILES=C(CC(=O)O)C(=O)CN" "InChI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" "computed SMILES=O=C(O)CCC(=O)CN" "dataset=IROA_retest_neg_Mix_30.mzML" "standard=461: 5-AMINOLEVULINIC ACID" "retention time=1.7285311" "curatr spec id=spec273200" "scan number=862" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2227938144972068" "computed normalized entropy=0.556517448016009" "computed mass accuracy=10.0027344095743" "computed mass error=-0.0013008522720099336" "SPLASH=splash10-001i-2900000000-895d21f784244c6dd5d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=137" "SMILES=C(CC(=O)O)C(=O)CN" "InChI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" "computed SMILES=O=C(O)CCC(=O)CN" "dataset=IROA_retest_neg_Mix_30.mzML" "standard=461: 5-AMINOLEVULINIC ACID" "retention time=1.8337513" "curatr spec id=spec273210" "scan number=920" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1590332661827722" "computed normalized entropy=0.527498771922492" "computed mass accuracy=9.542308080910706" "computed mass error=-0.001240974552985108" "SPLASH=splash10-001i-1900000000-9299bdffa0c5d37c1eed" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=137" "SMILES=C(CC(=O)O)C(=O)CN" "InChI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" "computed SMILES=O=C(O)CCC(=O)CN" "dataset=IROA_retest_neg_Mix_30.mzML" "standard=461: 5-AMINOLEVULINIC ACID" "retention time=1.9507901" "curatr spec id=spec273231" "scan number=985" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3125979298521966" "computed normalized entropy=0.5473958536647766" "computed mass accuracy=7.436739715282119" "computed mass error=-9.671479999724397E-4" "SPLASH=splash10-001i-2900000000-f27c87f2f8e44efacd5e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=308.04095238" "pubchem=65063" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O" "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" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2" "dataset=IROA_PLATE_neg_3_D.mzML" "standard=462: 2&#39;-DEOXYURIDINE 5&#39;-MONO-PHOS-PHATE" "retention time=8.7226635" "curatr spec id=spec50818" "scan number=3796" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9370555136502228" "computed normalized entropy=0.5539972328381858" "computed mass accuracy=11.9727909325952" "computed mass error=-0.003676006000034704" "SPLASH=splash10-01ta-5900000000-dc463e72f366eee84cb2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=308.04095238" "pubchem=65063" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O" "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" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=462: 2&#39;-DEOXYURIDINE 5&#39;-MONO-PHOS-PHATE" "retention time=8.8430794" "curatr spec id=spec121994" "scan number=2987" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.7570366097560624" "computed normalized entropy=0.6309805501396292" "computed mass accuracy=1.3162421737710914" "computed mass error=-4.067817760073922E-4" "SPLASH=splash10-053r-9223000000-3a35fa342d440edae95d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=308.04095238" "pubchem=65063" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O" "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" "computed SMILES=O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=462: 2&#39;-DEOXYURIDINE 5&#39;-MONO-PHOS-PHATE" "retention time=8.8986211" "curatr spec id=spec122002" "scan number=3006" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.548179336399864" "computed normalized entropy=0.7738723018006382" "computed mass accuracy=0.812843214851917" "computed mass error=-2.6504745295596877E-4" "SPLASH=splash10-0a70-4659000000-a4944ff6ee61708c653f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=309.9854852" "pubchem=14036595" "SMILES=C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]" "InChI=InChI=1S/C10H17Cl2NO5/c1-5(2)6(13-9(16)18-4)7(14)10(11,12)8(15)17-3/h5-7,14H,1-4H3,(H,13,16)" "computed SMILES=O=C(OC)C(Cl)(Cl)C(O)C(N=C(O)OC)C(C)C" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=464: D-RIBULOSE 1,5-BISPHOSPHATE" "retention time=1.6679643" "curatr spec id=spec273406" "scan number=842" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2514492277292122" "computed normalized entropy=0.41104943495341684" "computed mass accuracy=28924.907888634127" "computed mass error=8.937167999438998" "SPLASH=splash10-0002-9100000000-3de3d1350cc4a6583a7b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=309.9854852" "pubchem=14036595" "SMILES=C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]" "InChI=InChI=1S/C10H17Cl2NO5/c1-5(2)6(13-9(16)18-4)7(14)10(11,12)8(15)17-3/h5-7,14H,1-4H3,(H,13,16)" "computed SMILES=O=C(OC)C(Cl)(Cl)C(O)C(N=C(O)OC)C(C)C" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=464: D-RIBULOSE 1,5-BISPHOSPHATE" "retention time=1.6887202" "curatr spec id=spec273411" "scan number=853" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2053889361811427" "computed normalized entropy=0.37928524830845045" "computed mass accuracy=28924.67309606107" "computed mass error=8.937093292769987" "SPLASH=splash10-0002-9100000000-87e3e5bd920fe930d08f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=309.9854852" "pubchem=14036595" "SMILES=C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]" "InChI=InChI=1S/C10H17Cl2NO5/c1-5(2)6(13-9(16)18-4)7(14)10(11,12)8(15)17-3/h5-7,14H,1-4H3,(H,13,16)" "computed SMILES=O=C(OC)C(Cl)(Cl)C(O)C(N=C(O)OC)C(C)C" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=464: D-RIBULOSE 1,5-BISPHOSPHATE" "retention time=1.6981848" "curatr spec id=spec273414" "scan number=858" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1888008400006407" "computed normalized entropy=0.43898774089076487" "computed mass accuracy=28925.08621304901" "computed mass error=8.937224739005046" "SPLASH=splash10-0002-9100000000-612e8cb05194e9c27d55" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=309.9854852" "pubchem=14036595" "SMILES=C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]" "InChI=InChI=1S/C10H17Cl2NO5/c1-5(2)6(13-9(16)18-4)7(14)10(11,12)8(15)17-3/h5-7,14H,1-4H3,(H,13,16)" "computed SMILES=O=C(OC)C(Cl)(Cl)C(O)C(N=C(O)OC)C(C)C" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=464: D-RIBULOSE 1,5-BISPHOSPHATE" "retention time=1.7076598" "curatr spec id=spec273417" "scan number=863" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.195001769445102" "computed normalized entropy=0.4058504108593898" "computed mass accuracy=28924.653120417155" "computed mass error=8.937086936889955" "SPLASH=splash10-0002-9100000000-eadf4d84c323f05d67ca" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=364.042015" "pubchem=73323" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O" "InChI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(O)=NC32)C(O)C1O" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=465: XANTHOSINE 5&#39;-MONOPHOSPHATE" "retention time=12.477692" "curatr spec id=spec122602" "scan number=4218" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.745602445149764" "computed normalized entropy=0.4166458939061557" "computed mass accuracy=1.9980313755706471" "computed mass error=-7.2937847897947E-4" "SPLASH=splash10-0002-9301000000-3df5d8d8817fa67cd6a2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=785.15713536" "pubchem=643975" "SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O" "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" "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" "dataset=IROA_PLATE_pos_3_D.mzML" "standard=466: FLAVIN ADENINE DINUCLEOTIDE" "retention time=8.7176948" "curatr spec id=spec121967" "scan number=2945" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1640300968795705" "computed normalized entropy=0.44050114392583445" "computed mass accuracy=4.058754491628841" "computed mass error=-0.0031908353819289914" "SPLASH=splash10-000i-0913300000-f7520276ee472bbce27c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=285.10731858" "pubchem=187790" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=467: 2&#39;-DEOXYGUANOSINE" "retention time=1.7158014" "curatr spec id=spec273419" "scan number=867" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0823289188926837" "computed normalized entropy=0.3501501306514794" "computed mass accuracy=67688.01635956227" "computed mass error=18.011065660957968" "SPLASH=splash10-0udi-0920000000-d178d6ae87e32a6e1c60" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=285.10731858" "pubchem=187790" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=467: 2&#39;-DEOXYGUANOSINE" "retention time=1.7358698" "curatr spec id=spec273424" "scan number=878" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1383597043897686" "computed normalized entropy=0.32281432838285223" "computed mass accuracy=67688.50542541582" "computed mass error=18.011205244406995" "SPLASH=splash10-0udi-0920000000-a1e2d1574f0b2cdcd075" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=285.10731858" "pubchem=187790" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=467: 2&#39;-DEOXYGUANOSINE" "retention time=1.7464845" "curatr spec id=spec273426" "scan number=884" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1148285727331402" "computed normalized entropy=0.355551149502848" "computed mass accuracy=67688.15342776656" "computed mass error=18.01110478134501" "SPLASH=splash10-0udi-0920000000-35a9baa251e3aeff7f58" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=285.10731858" "pubchem=187790" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O" "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" "computed SMILES=N=C1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3" "dataset=IROA_retest_neg_Mix_31.mzML" "standard=467: 2&#39;-DEOXYGUANOSINE" "retention time=1.8916959" "curatr spec id=spec273442" "scan number=962" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.092856166219534" "computed normalized entropy=0.3395148572605412" "computed mass accuracy=67688.43470359867" "computed mass error=18.01118505980503" "SPLASH=splash10-0udi-0920000000-85c272b679147e3decf2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=202.21574683" "pubchem=1103" "SMILES=C(CCNCCCN)CNCCCN" "InChI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" "computed SMILES=NCCCNCCCCNCCCN" "dataset=Spermine_spermidine_std.mzML" "standard=471: SPERMINE" "retention time=0.67999247" "curatr spec id=spec351100" "scan number=519" "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=1.0540679501965307" "computed normalized entropy=0.43958047799411254" "computed mass accuracy=0.37461511712575685" "computed mass error=-7.613038798126581E-5" "SPLASH=splash10-01t9-0900000000-2e685491c7b5783b6db7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.00892398" "pubchem=106" "SMILES=C(C(C(=O)O)N)OP(=O)(O)O" "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)" "computed SMILES=O=C(O)C(N)COP(=O)(O)O" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=480: O-PHOSPHO-DL-SERINE" "retention time=8.6933325" "curatr spec id=spec123810" "scan number=2925" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5866508662279775" "computed normalized entropy=0.38752255510387806" "computed mass accuracy=2.000130327069155" "computed mass error=-3.72055897997825E-4" "SPLASH=splash10-000i-9200000000-f091e893ea625e5d72d1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=185.00892398" "pubchem=106" "SMILES=C(C(C(=O)O)N)OP(=O)(O)O" "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)" "computed SMILES=O=C(O)C(N)COP(=O)(O)O" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=480: O-PHOSPHO-DL-SERINE" "retention time=8.8900042" "curatr spec id=spec123855" "scan number=2992" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9518494956226424" "computed normalized entropy=0.4806986554306988" "computed mass accuracy=1.6138901457666102" "computed mass error=-3.002092269923651E-4" "SPLASH=splash10-000i-9300000000-80b22c840f2ee402e0c3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.12158891" "pubchem=439155" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N" "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" "computed SMILES=O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_neg_3_E.mzML" "standard=481: S-(5&#39;-ADENOSYL)-L-HOMOCYSTEINE" "retention time=5.2395214" "curatr spec id=spec51722" "scan number=2303" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3524944251642363" "computed normalized entropy=0.3290041168500363" "computed mass accuracy=0.6062848618901786" "computed mass error=2.3227654901347705E-4" "SPLASH=splash10-001i-1900000000-de049dd6f1e7f8a507ae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.12158891" "pubchem=439155" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N" "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" "computed SMILES=O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=481: S-(5&#39;-ADENOSYL)-L-HOMOCYSTEINE" "retention time=5.4690339" "curatr spec id=spec123143" "scan number=1821" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4440600590253854" "computed normalized entropy=0.3334446952880063" "computed mass accuracy=2.1514087762594465" "computed mass error=-8.28567837004357E-4" "SPLASH=splash10-0019-1900000000-03d012273bf69e810e32" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=384.12158891" "pubchem=439155" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N" "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" "computed SMILES=O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=481: S-(5&#39;-ADENOSYL)-L-HOMOCYSTEINE" "retention time=5.4764861" "curatr spec id=spec123145" "scan number=1824" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5830470477334346" "computed normalized entropy=0.5505980610642911" "computed mass accuracy=2.0926828638163166" "computed mass error=-8.059508890028155E-4" "SPLASH=splash10-000i-1901000000-a71b72aa3ddba38eb5fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.08987762" "pubchem=6262" "SMILES=C(C[C@@H](C(=O)O)N)CN" "InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCCN" "dataset=IROA_PLATE_neg_3_E.mzML" "standard=482: L-ORNITHINE" "retention time=5.4896052" "curatr spec id=spec51737" "scan number=2408" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.130874275490216" "computed normalized entropy=0.3991490008553967" "computed mass accuracy=9.895409186943494" "computed mass error=-0.0012971031449922066" "SPLASH=splash10-001i-1900000000-b006c250a6924a71a696" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.08987762" "pubchem=6262" "SMILES=C(C[C@@H](C(=O)O)N)CN" "InChI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" "computed SMILES=O=C(O)C(N)CCCN" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=482: L-ORNITHINE" "retention time=5.8056465" "curatr spec id=spec123210" "scan number=1936" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6256444342805927" "computed normalized entropy=0.44373333692855904" "computed mass accuracy=0.9207970229768716" "computed mass error=-1.225553499750731E-4" "SPLASH=splash10-00xr-8900000000-14e699b7f28b10e52bb2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=191.06161445" "pubchem=6180" "SMILES=CC(=O)NC(CCSC)C(=O)O" "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)" "computed SMILES=O=C(O)C(N=C(O)C)CCSC" "dataset=IROA_PLATE_neg_3_E.mzML" "standard=472: N-ACETYL-DL-METHIONINE" "retention time=4.9397296" "curatr spec id=spec51705" "scan number=2174" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.780093901464903" "computed normalized entropy=0.5758878851796065" "computed mass accuracy=4.063409680757467" "computed mass error=-7.72265499989544E-4" "SPLASH=splash10-0005-1900000000-f2de26d4f7ede93ace95" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=338.06275044" "pubchem=65110" "SMILES=C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N" "InChI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC(C(=N)O)=C2N)C(O)C1O" "dataset=IROA_PLATE_neg_3_E.mzML" "standard=475: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5&#39;-MONOPHOSPHATE" "retention time=8.6601831" "curatr spec id=spec51907" "scan number=3753" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5072399049727228" "computed normalized entropy=0.4310701116689612" "computed mass accuracy=0.9214512557538473" "computed mass error=3.105804760252795E-4" "SPLASH=splash10-004i-9100000000-38964ac5d92e8a5bf455" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=338.06275044" "pubchem=65110" "SMILES=C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N" "InChI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC(C(=N)O)=C2N)C(O)C1O" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=475: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5&#39;-MONOPHOSPHATE" "retention time=8.7688839" "curatr spec id=spec123826" "scan number=2951" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.516259048035733" "computed normalized entropy=0.5475937799450503" "computed mass accuracy=1.6668434589069205" "computed mass error=-5.651757130067381E-4" "SPLASH=splash10-004i-3910000000-0a8505bdb6d3459f6f99" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=338.06275044" "pubchem=65110" "SMILES=C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N" "InChI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC(C(=N)O)=C2N)C(O)C1O" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=475: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5&#39;-MONOPHOSPHATE" "retention time=8.959691" "curatr spec id=spec123872" "scan number=3015" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6944541453467408" "computed normalized entropy=0.5699668080290192" "computed mass accuracy=1.1946168157928996" "computed mass error=-4.050582709851369E-4" "SPLASH=splash10-004i-3911000000-8826e26fed2b62193c96" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=607.0815704" "pubchem=23724461" "SMILES=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O" "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" "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" "dataset=IROA_PLATE_neg_3_E.mzML" "standard=476: URIDINE 5&#39;-DIPHOSPHO-N-ACETYLGALACTOSAMINE" "retention time=8.3489103" "curatr spec id=spec51887" "scan number=3618" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.9061182395153" "computed normalized entropy=0.7097883911211612" "computed mass accuracy=1.1124449165306274" "computed mass error=6.742250170646003E-4" "SPLASH=splash10-05e9-9887100000-16e9dd26011770c213fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=345.04743472" "pubchem=24316" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1" "dataset=IROA_PLATE_neg_3_E.mzML" "standard=478: GUANOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=6.9504397" "curatr spec id=spec51814" "scan number=3023" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9746863633871308" "computed normalized entropy=0.510096571535049" "computed mass accuracy=0.17160371370321909" "computed mass error=5.903857896782938E-5" "SPLASH=splash10-0udi-3904000000-9f5f37b812d473f60bea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=345.04743472" "pubchem=24316" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1" "dataset=IROA_PLATE_pos_3_E.mzML" "standard=478: GUANOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=7.1788835" "curatr spec id=spec123507" "scan number=2406" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2966277376916686" "computed normalized entropy=0.2797634426920293" "computed mass accuracy=1.5255210392550416" "computed mass error=-5.279129360360457E-4" "SPLASH=splash10-0udi-0900000000-392591865d4f2d865633" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.02483501" "pubchem=134505" "SMILES=C1CSC(=O)[C@H]1N" "InChI=InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" "computed SMILES=O=C1SCCC1N" "dataset=IROA_retest_pos_Mix33.mzML" "standard=479: L-HOMOCYSTEINE THIOLACTONE" "retention time=2.9140381" "curatr spec id=spec187236" "scan number=1625" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2079716992456213" "computed normalized entropy=0.47095343061319517" "computed mass accuracy=0.25132666294733175" "computed mass error=2.9664623994563044E-5" "SPLASH=splash10-0006-9100000000-30e0e3b70d9ed12bb856" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.02483501" "pubchem=134505" "SMILES=C1CSC(=O)[C@H]1N" "InChI=InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" "computed SMILES=O=C1SCCC1N" "dataset=IROA_retest_pos_Mix33.mzML" "standard=479: L-HOMOCYSTEINE THIOLACTONE" "retention time=2.9232651" "curatr spec id=spec187238" "scan number=1630" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2576173319909458" "computed normalized entropy=0.435105736331418" "computed mass accuracy=0.7770809453752716" "computed mass error=-9.172043300509358E-5" "SPLASH=splash10-0006-9100000000-b9e7533b7d55660f25fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=135.05449516" "pubchem=190" "SMILES=C1=NC2=NC=NC(=C2N1)N" "InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "computed SMILES=N=1C=NC2=C(N=CNC12)N" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=483: ADENINE" "retention time=1.8666901" "curatr spec id=spec52148" "scan number=836" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6331912942952955" "computed normalized entropy=0.2640612796889808" "computed mass accuracy=9.275067766141046" "computed mass error=-0.0012432855100144025" "SPLASH=splash10-001i-0900000000-8bc8b3c5a53e102d9277" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=135.05449516" "pubchem=190" "SMILES=C1=NC2=NC=NC(=C2N1)N" "InChI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" "computed SMILES=N=1C=NC2=C(N=CNC12)N" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=483: ADENINE" "retention time=1.7325941" "curatr spec id=spec123088" "scan number=580" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.23028867052977847" "computed normalized entropy=0.08128179652015967" "computed mass accuracy=2.312840889394303" "computed mass error=-3.1468849999782833E-4" "SPLASH=splash10-000i-0900000000-3ff4b75a7c99761fbcf9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=111.07964729" "pubchem=774" "SMILES=C1=C(NC=N1)CCN" "InChI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" "computed SMILES=N1=CNC(=C1)CCN" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=492: HISTAMINE" "retention time=3.1843279" "curatr spec id=spec52323" "scan number=1422" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.492638433007048" "computed normalized entropy=0.6006818940801628" "computed mass accuracy=12.354649882020162" "computed mass error=-0.0013598888079968674" "SPLASH=splash10-03di-3900000000-65101b189d2dfe66b9b8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=111.07964729" "pubchem=774" "SMILES=C1=C(NC=N1)CCN" "InChI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" "computed SMILES=N1=CNC(=C1)CCN" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=492: HISTAMINE" "retention time=3.3252358" "curatr spec id=spec123342" "scan number=1112" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9483637910136571" "computed normalized entropy=0.32811135398857805" "computed mass accuracy=0.6812284319579044" "computed mass error=7.635685101092804E-5" "SPLASH=splash10-01ot-9400000000-d69e4d931f50656f41d0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=111.07964729" "pubchem=774" "SMILES=C1=C(NC=N1)CCN" "InChI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" "computed SMILES=N1=CNC(=C1)CCN" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=492: HISTAMINE" "retention time=3.8623639" "curatr spec id=spec123437" "scan number=1292" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9536524420138633" "computed normalized entropy=0.3132354783126407" "computed mass accuracy=0.6860240427304714" "computed mass error=7.689437700264534E-5" "SPLASH=splash10-01ot-9400000000-24c0881e9f3bf9e97c37" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=133.05276384" "pubchem=92769" "SMILES=C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" "InChI=InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14?/m1/s1" "computed SMILES=OCC1OC(OC2=CNC=3C=CC=CC23)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=493: INDOXYL SULFATE" "retention time=3.5274242" "curatr spec id=spec123372" "scan number=1180" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.532521527676349" "computed normalized entropy=0.44219224160684945" "computed mass accuracy=1072587.3245610266" "computed mass error=-162.05317782729298" "SPLASH=splash10-001r-4900000000-5faff090f5b66af77f51" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=133.05276384" "pubchem=92769" "SMILES=C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" "InChI=InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14?/m1/s1" "computed SMILES=OCC1OC(OC2=CNC=3C=CC=CC23)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=493: INDOXYL SULFATE" "retention time=3.5932719" "curatr spec id=spec123392" "scan number=1202" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5758886130190227" "computed normalized entropy=0.212658027087027" "computed mass accuracy=1208812.6691924243" "computed mass error=-162.05311822810094" "SPLASH=splash10-001i-0900000000-8b10132e3b83cc712a6c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=183.08954328" "pubchem=1237" "SMILES=COC1=C(C=CC(=C1)C(CN)O)O" "InChI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3" "computed SMILES=OC1=CC=C(C=C1OC)C(O)CN" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=484: DL-NORMETANEPHRINE" "retention time=1.2255421" "curatr spec id=spec52067" "scan number=552" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9438810035717216" "computed normalized entropy=0.5512428437201015" "computed mass accuracy=4.578722688201119" "computed mass error=-8.33700391012826E-4" "SPLASH=splash10-0002-0900000000-f6f5b6bb2e39ceaca860" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.08954328" "pubchem=1237" "SMILES=COC1=C(C=CC(=C1)C(CN)O)O" "InChI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3" "computed SMILES=OC1=CC=C(C=C1OC)C(O)CN" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=484: DL-NORMETANEPHRINE" "retention time=1.1063311" "curatr spec id=spec122990" "scan number=370" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.095745396561415" "computed normalized entropy=0.7416047425419662" "computed mass accuracy=2.016525207035287" "computed mass error=-3.712351280000803E-4" "SPLASH=splash10-01q9-4900000000-16dbbc3a2c3a23841652" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.08954328" "pubchem=1237" "SMILES=COC1=C(C=CC(=C1)C(CN)O)O" "InChI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3" "computed SMILES=OC1=CC=C(C=C1OC)C(O)CN" "dataset=IROA_retest_neg_Mix_34.mzML" "standard=484: DL-NORMETANEPHRINE" "retention time=4.8715319" "curatr spec id=spec213392" "scan number=2362" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8740331784580017" "computed normalized entropy=0.322753683850565" "computed mass accuracy=4.528089652160067" "computed mass error=-8.244810969699756E-4" "SPLASH=splash10-0002-0900000000-961d205efec1584cb163" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=183.08954328" "pubchem=1237" "SMILES=COC1=C(C=CC(=C1)C(CN)O)O" "InChI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3" "computed SMILES=OC1=CC=C(C=C1OC)C(O)CN" "dataset=IROA_retest_neg_Mix_34.mzML" "standard=484: DL-NORMETANEPHRINE" "retention time=4.8821464" "curatr spec id=spec213393" "scan number=2368" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8718751732019634" "computed normalized entropy=0.29103908279748014" "computed mass accuracy=4.999525641829373" "computed mass error=-9.103204129985443E-4" "SPLASH=splash10-0002-0900000000-ef578b8e744222b8644a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=607.0815704" "pubchem=445675" "SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O" "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" "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" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=485: URIDINE 5&#39;-DIPHOSPHO-N-ACETYLGLUCOSAMINE" "retention time=8.3160892" "curatr spec id=spec52979" "scan number=3617" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6930307399260323" "computed normalized entropy=0.7160030461259942" "computed mass accuracy=7.08443579103783" "computed mass error=-0.004293663999874298" "SPLASH=splash10-05e9-8796000000-c85a8c49f25cdb098d6c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=443.0243303" "pubchem=8977" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=486: Guanosine 5_-diphosphate" "retention time=18.378821" "curatr spec id=spec53976" "scan number=7954" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9320896600030546" "computed normalized entropy=0.5350688403182814" "computed mass accuracy=0.7114347371087208" "computed mass error=3.144665100194288E-4" "SPLASH=splash10-0kdi-5901100000-21de9851497799a49cd6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=443.0243303" "pubchem=8977" "SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=486: Guanosine 5_-diphosphate" "retention time=14.904011" "curatr spec id=spec125577" "scan number=5034" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.766262242605615" "computed normalized entropy=0.18289388739345006" "computed mass accuracy=3.1560888332123946" "computed mass error=-0.0014013987689622809" "SPLASH=splash10-0udi-0900000000-45ebc6a2b1c0ab03183a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=211.03580742" "pubchem=9548602" "SMILES=CN(CC(=O)O)/C(=N/P(=O)(O)O)/N" "InChI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)" "computed SMILES=O=C(O)CN(C(=N)NP(=O)(O)O)C" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=487: PHOSPHOCREATINE" "retention time=7.8856896" "curatr spec id=spec52920" "scan number=3431" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.110768017207643" "computed normalized entropy=0.3409254465744499" "computed mass accuracy=2.773130956381384" "computed mass error=-5.824350060095185E-4" "SPLASH=splash10-004i-9100000000-9b5551ec5515e453faa4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=211.03580742" "pubchem=9548602" "SMILES=CN(CC(=O)O)/C(=N/P(=O)(O)O)/N" "InChI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)" "computed SMILES=O=C(O)CN(C(=N)NP(=O)(O)O)C" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=487: PHOSPHOCREATINE" "retention time=8.2617675" "curatr spec id=spec124367" "scan number=2788" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4316300793335945" "computed normalized entropy=0.574295917377942" "computed mass accuracy=1.8155725638152536" "computed mass error=-3.849789049752417E-4" "SPLASH=splash10-03dl-6930000000-e89f2ffd540db25a59ec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=580.03428586" "pubchem=17473" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O" "InChI=InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" "computed SMILES=O=C(O)C1OC(OP(=O)(O)OP(=O)(O)OCC2OC(N3C=CC(O)=NC3=O)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=488: URIDINE 5&#39;-DIPHOSPHOGLUCURONIC ACID" "retention time=13.819527" "curatr spec id=spec53595" "scan number=5997" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.607569815486435" "computed normalized entropy=0.6850015788092015" "computed mass accuracy=1.0069648337183352" "computed mass error=5.830604230823155E-4" "SPLASH=splash10-0r29-5934300000-edba32c50195fb47f3d3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=580.03428586" "pubchem=17473" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O" "InChI=InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" "computed SMILES=O=C(O)C1OC(OP(=O)(O)OP(=O)(O)OCC2OC(N3C=CC(O)=NC3=O)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=488: URIDINE 5&#39;-DIPHOSPHOGLUCURONIC ACID" "retention time=12.000921" "curatr spec id=spec125029" "scan number=4054" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8829245361853651" "computed normalized entropy=0.2293222565787376" "computed mass accuracy=2.556158634995717" "computed mass error=-0.0015287530511614023" "SPLASH=splash10-0002-9000000000-0154db69b0930559db47" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=403.0181823" "pubchem=6132" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "dataset=IROA_PLATE_neg_3_F.mzML" "standard=490: Cytidine diphosphate" "retention time=13.993562" "curatr spec id=spec53610" "scan number=6072" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7198658376504503" "computed normalized entropy=0.5649049638591266" "computed mass accuracy=2.252580781660073" "computed mass error=-9.05560000035166E-4" "SPLASH=splash10-056r-9601000000-3d9c5c36cfd05c655c14" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=403.0181823" "pubchem=6132" "SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O" "dataset=IROA_PLATE_pos_3_F.mzML" "standard=490: Cytidine diphosphate" "retention time=12.094814" "curatr spec id=spec125048" "scan number=4086" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0281296466416445" "computed normalized entropy=0.2339609836078035" "computed mass accuracy=2.494420386422132" "computed mass error=-0.0010078068240773064" "SPLASH=splash10-03di-1900000000-6f0e91415e2209ac9345" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.01095861" "pubchem=964" "SMILES=C(C(=O)C(=O)O)O" "InChI=InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)" "computed SMILES=O=C(O)C(=O)CO" "dataset=IROA_PLATE_neg_3_G.mzML" "standard=504: HYDROXYPYRUVATE" "retention time=8.4013655" "curatr spec id=spec54883" "scan number=3682" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0893221166756175" "computed normalized entropy=0.4383754684581624" "computed mass accuracy=13.49482010315417" "computed mass error=-0.0013899974089923717" "SPLASH=splash10-0a4i-9100000000-e2babf8eee1e162186d3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=440049" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_neg_3_G.mzML" "standard=505: D-MANNOSAMINE" "retention time=2.0923136" "curatr spec id=spec54179" "scan number=948" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.323923973605155" "computed normalized entropy=0.6343346169867933" "computed mass accuracy=5.416408022695198" "computed mass error=-9.645059080298779E-4" "SPLASH=splash10-004i-0900000000-5aef8a48ba8a28036749" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=440049" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_pos_3_G.mzML" "standard=505: D-MANNOSAMINE" "retention time=2.1444527" "curatr spec id=spec123730" "scan number=722" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.610476544793645" "computed normalized entropy=0.6253556213194635" "computed mass accuracy=1.9609175824736165" "computed mass error=-3.5313438297635E-4" "SPLASH=splash10-03e9-7900000000-cf0376b7b49aa85924ed" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=440049" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_pos_3_G.mzML" "standard=505: D-MANNOSAMINE" "retention time=2.3223094" "curatr spec id=spec123756" "scan number=782" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5965105837973907" "computed normalized entropy=0.6316201055026883" "computed mass accuracy=1.862403889320344" "computed mass error=-3.353934499727984E-4" "SPLASH=splash10-03e9-7900000000-135bc93113d3745523d9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=659.86137346" "pubchem=890" "SMILES=C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" "InChI=InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)" "computed SMILES=O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O" "dataset=IROA_retest_neg_Mix_36.mzML" "standard=496: PHYTIC ACID" "retention time=1.7014186" "curatr spec id=spec214206" "scan number=836" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2691940030240514" "computed normalized entropy=0.837943846868297" "computed mass accuracy=8.962092098613748" "computed mass error=0.005904764000092655" "SPLASH=splash10-01q9-1404900000-88b98647b7999c56fe84" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=344.07081319" "pubchem=1131" "SMILES=CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O" "InChI=InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1" "computed SMILES=O=P(O)(O)OCCC=1SC=[N+](C1C)CC2=CN=C(NC2=N)C" "dataset=IROA_PLATE_pos_3_G.mzML" "standard=497: THIAMINE MONOPHOSPHATE" "retention time=7.1204254" "curatr spec id=spec124611" "scan number=2404" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6715098759187372" "computed normalized entropy=0.34853688042181813" "computed mass accuracy=2920.7320075599005" "computed mass error=-1.0078788591696934" "SPLASH=splash10-00di-0910000000-f7ee673cf34244f5702a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=156.01710661" "pubchem=90301" "SMILES=C1=C(C(=O)NC(=O)N1)C(=O)O" "InChI=InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" "computed SMILES=O=C(O)C1=CN=C(O)N=C1O" "dataset=IROA_PLATE_neg_3_G.mzML" "standard=498: 2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID" "retention time=7.6371993" "curatr spec id=spec54821" "scan number=3352" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4366002598198917" "computed normalized entropy=0.49702957963634414" "computed mass accuracy=7.517845359943365" "computed mass error=-0.0011653311750023931" "SPLASH=splash10-0aor-4900000000-dd353d4b67e36cadc5bc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=391.17770682" "pubchem=97536" "SMILES=CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1" "computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSCCCCCC" "dataset=IROA_PLATE_neg_3_G.mzML" "standard=499: S-HEXYL-GLUTATHIONE" "retention time=5.9577683" "curatr spec id=spec54724" "scan number=2642" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.114353167600834" "computed normalized entropy=0.6921077547202691" "computed mass accuracy=1.4867954922372413" "computed mass error=5.801044999884652E-4" "SPLASH=splash10-002f-1910000000-fb01c8bd9f0b90f91530" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=391.17770682" "pubchem=97536" "SMILES=CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1" "computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSCCCCCC" "dataset=IROA_PLATE_pos_3_G.mzML" "standard=499: S-HEXYL-GLUTATHIONE" "retention time=6.2913198" "curatr spec id=spec124475" "scan number=2120" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3478284303863823" "computed normalized entropy=0.5284746190591518" "computed mass accuracy=1.9998598703172639" "computed mass error=-7.843134400218332E-4" "SPLASH=splash10-03di-0920000000-1209cee4896ef945a43f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=88064" "SMILES=C[C@@H](C(=O)O)NC(=O)C" "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" "computed SMILES=O=C(O)C(N=C(O)C)C" "dataset=IROA_PLATE_neg_3_G.mzML" "standard=502: N-ACETYL-L-ALANINE" "retention time=5.3681346" "curatr spec id=spec54667" "scan number=2390" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.551070634152505" "computed normalized entropy=0.22176713728844485" "computed mass accuracy=9.780124617893973" "computed mass error=-0.001271902226022803" "SPLASH=splash10-000i-9000000000-6d2acc7091c72357d4c1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=145.08512659" "pubchem=500" "SMILES=C(CC(=O)O)CN=C(N)N" "InChI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" "computed SMILES=O=C(O)CCCNC(=N)N" "dataset=IROA_PLATE_pos_3_G.mzML" "standard=503: 4-GUANIDINOBUTANOATE" "retention time=4.2291604" "curatr spec id=spec124096" "scan number=1424" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5873772116290419" "computed normalized entropy=0.4931464579544749" "computed mass accuracy=2.0874251100716332" "computed mass error=-3.049563129877697E-4" "SPLASH=splash10-000b-4900000000-378f9a8ea9ac5f47571c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=195.07428714" "pubchem=73563" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O" "InChI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_3_H.mzML" "standard=517: GLUCOSAMINATE" "retention time=5.2751868" "curatr spec id=spec55946" "scan number=2362" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1476591010293316" "computed normalized entropy=0.5462244009893283" "computed mass accuracy=3.7569805860423133" "computed mass error=-7.291032540024389E-4" "SPLASH=splash10-006x-5900000000-2eacbba30ab1bb5df648" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=195.07428714" "pubchem=73563" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O" "InChI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=517: GLUCOSAMINATE" "retention time=5.5364351" "curatr spec id=spec125850" "scan number=1846" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5496625405459876" "computed normalized entropy=0.5905430364827674" "computed mass accuracy=1.2544091069725083" "computed mass error=-2.4596618996497455E-4" "SPLASH=splash10-001j-2900000000-b9d1b555964ad3eed9c5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=195.07428714" "pubchem=73563" "SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O" "InChI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1" "computed SMILES=O=C(O)C(N)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=517: GLUCOSAMINATE" "retention time=5.5364351" "curatr spec id=spec125851" "scan number=1846" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5496625405459876" "computed normalized entropy=0.5905430364827674" "computed mass accuracy=1.2544091069725083" "computed mass error=-2.4596618996497455E-4" "SPLASH=splash10-001j-2900000000-b9d1b555964ad3eed9c5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=483.96852878" "pubchem=6133" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(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)OP(=O)(O)O)C(O)C2O" "dataset=IROA_retest_pos_Mix40.mzML" "standard=518: URIDINE 5&#39;-TRIPHOSPHATE" "retention time=2.4986828" "curatr spec id=spec235326" "scan number=1381" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0747114060539955" "computed normalized entropy=0.28232379648631256" "computed mass accuracy=1.8483195224209685" "computed mass error=-8.963885890125312E-4" "SPLASH=splash10-0002-9000000000-4c471ea4bf5119611a31" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=483.96852878" "pubchem=6133" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(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)OP(=O)(O)O)C(O)C2O" "dataset=IROA_retest_pos_Mix40.mzML" "standard=518: URIDINE 5&#39;-TRIPHOSPHATE" "retention time=2.603505" "curatr spec id=spec235342" "scan number=1438" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0631627462336486" "computed normalized entropy=0.2922714953131497" "computed mass accuracy=2.139225343925567" "computed mass error=-0.001037470311018751" "SPLASH=splash10-0002-9000000000-88f2772eeee3bdebaa84" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=483.96852878" "pubchem=6133" "SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(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)OP(=O)(O)O)C(O)C2O" "dataset=IROA_retest_pos_Mix40.mzML" "standard=518: URIDINE 5&#39;-TRIPHOSPHATE" "retention time=2.7880745" "curatr spec id=spec235361" "scan number=1540" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.050983063569589" "computed normalized entropy=0.30058080673184445" "computed mass accuracy=8.652583611840173" "computed mass error=0.0041963300000702475" "SPLASH=splash10-0002-9000000000-e69d2a1bfdb88059de53" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=376.13828436" "pubchem=493570" "SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O" "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" "computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "dataset=IROA_PLATE_neg_3_H.mzML" "standard=508: RIBOFLAVIN" "retention time=1.3293181" "curatr spec id=spec55400" "scan number=614" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.362866348567729" "computed normalized entropy=0.3483789197243159" "computed mass accuracy=0.44000347543499013" "computed mass error=1.650590200483748E-4" "SPLASH=splash10-0a4i-0090000000-4cff51a214d753b7a04d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=376.13828436" "pubchem=493570" "SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O" "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" "computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=508: RIBOFLAVIN" "retention time=1.0906877" "curatr spec id=spec125032" "scan number=364" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.169456119078989" "computed normalized entropy=0.4690743506313547" "computed mass accuracy=2.3644089022370913" "computed mass error=-8.91724211953715E-4" "SPLASH=splash10-0006-3094000000-394d32c4852c7a5a9b58" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=376.13828436" "pubchem=493570" "SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O" "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" "computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=508: RIBOFLAVIN" "retention time=1.4719671" "curatr spec id=spec125096" "scan number=494" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0133700192155244" "computed normalized entropy=0.4663290242544386" "computed mass accuracy=1.660827128939668" "computed mass error=-6.263725379085372E-4" "SPLASH=splash10-0006-3094000000-aa7a04f56981f687d518" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=376.13828436" "pubchem=493570" "SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O" "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" "computed SMILES=O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=508: RIBOFLAVIN" "retention time=1.4965895" "curatr spec id=spec125105" "scan number=503" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3193973193041821" "computed normalized entropy=0.33391949808094123" "computed mass accuracy=3.45042052861198" "computed mass error=-0.001377152975919671" "SPLASH=splash10-0002-0019000000-b82af8b751d951651488" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=194.07903817" "pubchem=94214" "SMILES=CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O" "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" "computed SMILES=OCC1OC(OC)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_38.mzML" "standard=509: METHYL BETA-D-GALACTOSIDE" "retention time=2.7677527" "curatr spec id=spec274144" "scan number=1403" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.568026413712348" "computed normalized entropy=0.7059699209724043" "computed mass accuracy=3.4820256486191177" "computed mass error=-6.722784870021314E-4" "SPLASH=splash10-0zml-9800000000-2a82bdadc2276e0701d3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=194.07903817" "pubchem=94214" "SMILES=CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O" "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" "computed SMILES=OCC1OC(OC)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_38.mzML" "standard=509: METHYL BETA-D-GALACTOSIDE" "retention time=2.7746193" "curatr spec id=spec274146" "scan number=1406" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.58512120697923" "computed normalized entropy=0.6916398373825563" "computed mass accuracy=3.7267238169076173" "computed mass error=-7.195224529823463E-4" "SPLASH=splash10-0zml-9800000000-b2f3a501480574d3c415" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=194.07903817" "pubchem=94214" "SMILES=CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O" "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" "computed SMILES=OCC1OC(OC)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_38.mzML" "standard=509: METHYL BETA-D-GALACTOSIDE" "retention time=2.8888766" "curatr spec id=spec274168" "scan number=1462" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.564692825138459" "computed normalized entropy=0.7213619540991023" "computed mass accuracy=3.4453521393233486" "computed mass error=-6.651979169873812E-4" "SPLASH=splash10-0zml-9800000000-ead5bc184a927f1ca1c4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=605.07715372" "pubchem=18396" "SMILES=C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O" "dataset=IROA_PLATE_neg_3_H.mzML" "standard=513: GUANOSINE 5&#39;-DIPHOSPHO-D-MANNOSE" "retention time=9.3825298" "curatr spec id=spec56560" "scan number=4109" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.629480627936292" "computed normalized entropy=0.7128128367013525" "computed mass accuracy=0.20365189491295357" "computed mass error=1.2302000016006787E-4" "SPLASH=splash10-05i3-9735600000-01f52a122034949db593" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=605.07715372" "pubchem=18396" "SMILES=C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N" "InChI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=513: GUANOSINE 5&#39;-DIPHOSPHO-D-MANNOSE" "retention time=9.3698668" "curatr spec id=spec126575" "scan number=3156" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5913529372714558" "computed normalized entropy=0.14443164914056822" "computed mass accuracy=2.9419220694847925" "computed mass error=-0.001783047911999347" "SPLASH=splash10-0udi-0900000000-4a1165fe72aa0107e50d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=251.10183928" "pubchem=439182" "SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O" "InChI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C" "dataset=IROA_PLATE_neg_3_H.mzML" "standard=514: 5&#39;-DEOXYADENOSINE" "retention time=1.183748" "curatr spec id=spec55376" "scan number=544" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6628914880522501" "computed normalized entropy=0.2034597441531916" "computed mass accuracy=0.13527586986404563" "computed mass error=-3.383175501880942E-5" "SPLASH=splash10-001i-0910000000-89f349e8b2b2a207275b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=251.10183928" "pubchem=439182" "SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O" "InChI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=514: 5&#39;-DEOXYADENOSINE" "retention time=1.2609242" "curatr spec id=spec125066" "scan number=422" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.24387732993668598" "computed normalized entropy=0.06915836546895092" "computed mass accuracy=2.6028053137930347" "computed mass error=-6.561892369632005E-4" "SPLASH=splash10-000i-0900000000-bf3de388655ab69d9eea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=251.10183928" "pubchem=439182" "SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O" "InChI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" "computed SMILES=OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=514: 5&#39;-DEOXYADENOSINE" "retention time=1.4368629" "curatr spec id=spec125090" "scan number=482" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.36265922670668577" "computed normalized entropy=0.10043408226943479" "computed mass accuracy=1.8707133921344623" "computed mass error=-4.716230159544921E-4" "SPLASH=splash10-000i-0900000000-fdbb3c51f108787e6554" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=307.08380643" "pubchem=124886" "SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS" "dataset=IROA_PLATE_neg_3_H.mzML" "standard=515: GLUTATHIONE" "retention time=7.3727778" "curatr spec id=spec56298" "scan number=3249" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.168527409038901" "computed normalized entropy=0.7076812713291851" "computed mass accuracy=0.6495842971779239" "computed mass error=1.988226369462609E-4" "SPLASH=splash10-002f-1910000000-f1115abd8b4b289d6dab" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=307.08380643" "pubchem=124886" "SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS" "dataset=IROA_PLATE_pos_3_H.mzML" "standard=515: GLUTATHIONE" "retention time=7.8969263" "curatr spec id=spec126299" "scan number=2655" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.2875360522960566" "computed normalized entropy=0.66820097513746" "computed mass accuracy=1.7813503511680233" "computed mass error=-5.488171799470365E-4" "SPLASH=splash10-0a6r-6936000000-ae2994bee0d0973c3718" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=6119" "SMILES=CC(C)(C(=O)O)N" "InChI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" "computed SMILES=O=C(O)C(N)(C)C" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=528: 2-AMINO-2-METHYLPROPANOATE" "retention time=2.3083775" "curatr spec id=spec57425" "scan number=1025" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6594706784627256" "computed normalized entropy=0.28640447663335533" "computed mass accuracy=14.057992370061138" "computed mass error=-0.0014346830389939669" "SPLASH=splash10-0udi-0900000000-11b30dc6458b214f5ef5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=6119" "SMILES=CC(C)(C(=O)O)N" "InChI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" "computed SMILES=O=C(O)C(N)(C)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=528: 2-AMINO-2-METHYLPROPANOATE" "retention time=2.2297123" "curatr spec id=spec127146" "scan number=746" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.47756007633696995" "computed normalized entropy=0.18618694164379085" "computed mass accuracy=2.2540216069391987" "computed mass error=2.345779199970366E-4" "SPLASH=splash10-0a4i-9000000000-f3ee2e6ddcb0f6ed2fb2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=6119" "SMILES=CC(C)(C(=O)O)N" "InChI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" "computed SMILES=O=C(O)C(N)(C)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=528: 2-AMINO-2-METHYLPROPANOATE" "retention time=2.972093" "curatr spec id=spec127299" "scan number=993" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0854265259000473" "computed normalized entropy=0.37553180587749185" "computed mass accuracy=1.976112712473023" "computed mass error=2.056556510012797E-4" "SPLASH=splash10-0a4i-9000000000-f4fef180ff0efd8a1952" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=6119" "SMILES=CC(C)(C(=O)O)N" "InChI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" "computed SMILES=O=C(O)C(N)(C)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=528: 2-AMINO-2-METHYLPROPANOATE" "retention time=3.1309337" "curatr spec id=spec127326" "scan number=1046" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4376077209540815" "computed normalized entropy=0.1824965943751949" "computed mass accuracy=1.8923151280614594" "computed mass error=1.9693475199744626E-4" "SPLASH=splash10-0a4i-9000000000-600d8601d5eecc078975" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=6119" "SMILES=CC(C)(C(=O)O)N" "InChI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" "computed SMILES=O=C(O)C(N)(C)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=528: 2-AMINO-2-METHYLPROPANOATE" "retention time=3.30927" "curatr spec id=spec127356" "scan number=1106" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.44361037245423546" "computed normalized entropy=0.17852194668644072" "computed mass accuracy=2.460861286649713" "computed mass error=2.5610395199748837E-4" "SPLASH=splash10-0a4i-9000000000-bcf64dc3546f6626bc85" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.01466425" "pubchem=6926" "SMILES=C1=CC=C(C(=C1)N)S(=O)(=O)O" "InChI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" "computed SMILES=O=S(=O)(O)C=1C=CC=CC1N" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=529: ANILINE-2-SULFONIC ACID" "retention time=4.231132" "curatr spec id=spec57731" "scan number=1868" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9711202362750637" "computed normalized entropy=0.3502575872452382" "computed mass accuracy=5.2210128746645" "computed mass error=-8.980480990032902E-4" "SPLASH=splash10-00di-0900000000-2c21ff5d53157894b669" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.01466425" "pubchem=6926" "SMILES=C1=CC=C(C(=C1)N)S(=O)(=O)O" "InChI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" "computed SMILES=O=S(=O)(O)C=1C=CC=CC1N" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=529: ANILINE-2-SULFONIC ACID" "retention time=4.1559001" "curatr spec id=spec127518" "scan number=1386" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3202868211933834" "computed normalized entropy=0.5764184099823659" "computed mass accuracy=2.038934431242706" "computed mass error=-3.548186019770583E-4" "SPLASH=splash10-00dl-4900000000-0a409f0fab0ec464bd5e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.02522894" "pubchem=193653" "SMILES=C([C@@H](C(=O)O)N)SCC(=O)O" "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" "computed SMILES=O=C(O)CSCC(N)C(=O)O" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=530: S-CARBOXYMETHYL-L-CYSTEINE" "retention time=7.128345" "curatr spec id=spec58132" "scan number=3110" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3922363656216179" "computed normalized entropy=0.13844222724860752" "computed mass accuracy=5.2252518804105295" "computed mass error=-9.301837820032688E-4" "SPLASH=splash10-0006-9000000000-8c6dcee602b5abc50085" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.02522894" "pubchem=193653" "SMILES=C([C@@H](C(=O)O)N)SCC(=O)O" "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" "computed SMILES=O=C(O)CSCC(N)C(=O)O" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=530: S-CARBOXYMETHYL-L-CYSTEINE" "retention time=7.3954837" "curatr spec id=spec128325" "scan number=2483" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.586795754789333" "computed normalized entropy=0.5886507418202571" "computed mass accuracy=2.400364199920021" "computed mass error=-4.3214254196755064E-4" "SPLASH=splash10-01q0-4900000000-73bbb22ec1a0963a57e9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.02522894" "pubchem=193653" "SMILES=C([C@@H](C(=O)O)N)SCC(=O)O" "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" "computed SMILES=O=C(O)CSCC(N)C(=O)O" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=530: S-CARBOXYMETHYL-L-CYSTEINE" "retention time=7.578939" "curatr spec id=spec128374" "scan number=2546" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3059235774562157" "computed normalized entropy=0.5835943671639892" "computed mass accuracy=1.145609252891792" "computed mass error=-2.0624666700541638E-4" "SPLASH=splash10-01p9-4900000000-9f0d23b85e1a445dc7df" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=130.11061307" "pubchem=122356" "SMILES=CC(=O)NCCCCN" "InChI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)" "computed SMILES=OC(=NCCCCN)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=520: N-ACETYLPUTRESCINE" "retention time=1.1809898" "curatr spec id=spec126964" "scan number=392" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1235865666782778" "computed normalized entropy=0.35834432765659635" "computed mass accuracy=1.6122596109165228" "computed mass error=-2.1139573598816241E-4" "SPLASH=splash10-03di-3900000000-b525a28198dfa5e85e97" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=130.11061307" "pubchem=122356" "SMILES=CC(=O)NCCCCN" "InChI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)" "computed SMILES=OC(=NCCCCN)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=520: N-ACETYLPUTRESCINE" "retention time=1.5324602" "curatr spec id=spec127017" "scan number=512" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0974122619933935" "computed normalized entropy=0.3550298252297024" "computed mass accuracy=1.9893481639046025" "computed mass error=-2.608386129736573E-4" "SPLASH=splash10-03di-3900000000-0b55f97e4c5d3acfe90f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=130.11061307" "pubchem=122356" "SMILES=CC(=O)NCCCCN" "InChI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)" "computed SMILES=OC(=NCCCCN)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=520: N-ACETYLPUTRESCINE" "retention time=1.7101364" "curatr spec id=spec127048" "scan number=572" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.098951145681547" "computed normalized entropy=0.3732293837492452" "computed mass accuracy=1.791471144776342" "computed mass error=-2.3489349402439075E-4" "SPLASH=splash10-03di-3900000000-0d742dfb654cb7c278de" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=84265" "SMILES=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=521: N-ACETYL-D-GALACTOSAMINE" "retention time=1.1762365" "curatr spec id=spec57278" "scan number=528" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.662185097836513" "computed normalized entropy=0.69934886662283" "computed mass accuracy=2.5849522241457703" "computed mass error=-5.689016939811609E-4" "SPLASH=splash10-05fr-6690000000-ef6bcbfaf011c5485da0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=84265" "SMILES=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=521: N-ACETYL-D-GALACTOSAMINE" "retention time=1.8905497" "curatr spec id=spec127081" "scan number=633" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.7242225550423127" "computed normalized entropy=0.6456256855984609" "computed mass accuracy=1.679843877036295" "computed mass error=-3.730880169712236E-4" "SPLASH=splash10-002u-3900000000-3f4f82380ce1af55cc2c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=221.0899372" "pubchem=84265" "SMILES=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O" "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" "computed SMILES=OC(=NC1C(O)OC(CO)C(O)C1O)C" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=521: N-ACETYL-D-GALACTOSAMINE" "retention time=2.0697757" "curatr spec id=spec127114" "scan number=693" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.941634293913687" "computed normalized entropy=0.6900903607041321" "computed mass accuracy=1.8079044582169668" "computed mass error=-4.015298159742997E-4" "SPLASH=splash10-004u-2910000000-8d2cc8bc876b9c463fd2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=189.06372245" "pubchem=185" "SMILES=CC(=O)NC(CCC(=O)O)C(=O)O" "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)" "computed SMILES=O=C(O)CCC(N=C(O)C)C(=O)O" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=522: N-ACETYL-DL-GLUTAMIC ACID" "retention time=7.9021026" "curatr spec id=spec58213" "scan number=3440" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.226030081840751" "computed normalized entropy=0.6312542538693063" "computed mass accuracy=4.234528372042144" "computed mass error=-7.963269859772026E-4" "SPLASH=splash10-0ufr-1900000000-42d76d6ce60bea56b2d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=189.06372245" "pubchem=185" "SMILES=CC(=O)NC(CCC(=O)O)C(=O)O" "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)" "computed SMILES=O=C(O)CCC(N=C(O)C)C(=O)O" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=522: N-ACETYL-DL-GLUTAMIC ACID" "retention time=8.3000471" "curatr spec id=spec128522" "scan number=2794" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7661905607437656" "computed normalized entropy=0.4492036844268672" "computed mass accuracy=5.2530751827019975" "computed mass error=-9.984519999761687E-4" "SPLASH=splash10-001i-1900000000-e3786e2ee2c258736f9e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=189.06372245" "pubchem=185" "SMILES=CC(=O)NC(CCC(=O)O)C(=O)O" "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)" "computed SMILES=O=C(O)CCC(N=C(O)C)C(=O)O" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=522: N-ACETYL-DL-GLUTAMIC ACID" "retention time=8.3000471" "curatr spec id=spec128523" "scan number=2794" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7661905607437656" "computed normalized entropy=0.4492036844268672" "computed mass accuracy=5.253075182851531" "computed mass error=-9.984520000045904E-4" "SPLASH=splash10-001i-1900000000-e3786e2ee2c258736f9e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=164.03342537" "pubchem=10250" "SMILES=C1=CN=C2C(=N1)C(=O)NC(=O)N2" "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)" "computed SMILES=OC=1N=C(O)C2=NC=CN=C2N1" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=523: 2,4-DIHYDROXYPTERIDINE" "retention time=4.3952873" "curatr spec id=spec57759" "scan number=1940" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.41663685480051826" "computed normalized entropy=0.1676670046482686" "computed mass accuracy=6.452782336976221" "computed mass error=-0.0010519654690028801" "SPLASH=splash10-03di-0900000000-8466d949755b6e2813ec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=164.03342537" "pubchem=10250" "SMILES=C1=CN=C2C(=N1)C(=O)NC(=O)N2" "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)" "computed SMILES=OC=1N=C(O)C2=NC=CN=C2N1" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=523: 2,4-DIHYDROXYPTERIDINE" "retention time=5.2050881" "curatr spec id=spec57890" "scan number=2290" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.538044612910532" "computed normalized entropy=0.4720684592865158" "computed mass accuracy=3.279870565844195" "computed mass error=-5.3470291501867E-4" "SPLASH=splash10-001i-9300000000-7d9890ca27378ea1d5c6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=139.02694302" "pubchem=72924" "SMILES=C1=CC(=O)NC=C1C(=O)O" "InChI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)C1=CN=C(O)C=C1" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=524: 6-HYDROXYNICOTINATE" "retention time=6.1521011" "curatr spec id=spec58033" "scan number=2696" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.48960794061363755" "computed normalized entropy=0.3042105177410408" "computed mass accuracy=9.194867327739594" "computed mass error=-0.0012690608580214757" "SPLASH=splash10-0006-9000000000-347949a1bd6413f4ad72" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=163.03031432" "pubchem=12035" "SMILES=CC(=O)N[C@@H](CS)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CS" "dataset=IROA_retest_pos_Mix41.mzML" "standard=525: N-ACETYL-L-CYSTEINE" "retention time=2.336612" "curatr spec id=spec187953" "scan number=1310" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4765264166441345" "computed normalized entropy=0.4431079821587842" "computed mass accuracy=1.7618450009233055" "computed mass error=-2.89008298977933E-4" "SPLASH=splash10-00di-3900000000-0369d3d7b0c860e2c727" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=163.03031432" "pubchem=12035" "SMILES=CC(=O)N[C@@H](CS)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CS" "dataset=IROA_retest_pos_Mix41.mzML" "standard=525: N-ACETYL-L-CYSTEINE" "retention time=2.3472973" "curatr spec id=spec187954" "scan number=1316" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4611357479117042" "computed normalized entropy=0.4484630000555466" "computed mass accuracy=1.5988682234117382" "computed mass error=-2.6227407099099764E-4" "SPLASH=splash10-00di-3900000000-f4a1ce7c9d62997a5222" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=163.03031432" "pubchem=12035" "SMILES=CC(=O)N[C@@H](CS)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CS" "dataset=IROA_retest_neg_Mix_41.mzML" "standard=525: N-ACETYL-L-CYSTEINE" "retention time=1.5651293" "curatr spec id=spec276530" "scan number=790" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.84822701779773" "computed normalized entropy=0.29346640807725544" "computed mass accuracy=6.815772906903148" "computed mass error=-0.0011043047070131706" "SPLASH=splash10-001i-9100000000-d70274e0e48f18d09ed6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=163.03031432" "pubchem=12035" "SMILES=CC(=O)N[C@@H](CS)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CS" "dataset=IROA_retest_neg_Mix_41.mzML" "standard=525: N-ACETYL-L-CYSTEINE" "retention time=1.6054538" "curatr spec id=spec276535" "scan number=812" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8235825920418522" "computed normalized entropy=0.29068851936958506" "computed mass accuracy=7.149458187931613" "computed mass error=-0.0011583686550125094" "SPLASH=splash10-001i-9100000000-207ba7a02ca8b935bec1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=163.03031432" "pubchem=12035" "SMILES=CC(=O)N[C@@H](CS)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CS" "dataset=IROA_retest_neg_Mix_41.mzML" "standard=525: N-ACETYL-L-CYSTEINE" "retention time=1.7131511" "curatr spec id=spec276563" "scan number=870" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9115269517820908" "computed normalized entropy=0.32876385324316393" "computed mass accuracy=6.640263849951217" "computed mass error=-0.001075868579022199" "SPLASH=splash10-001i-9100000000-83edf4ef862fd4c11be7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=348.04710038" "pubchem=8582" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=526: INOSINE 5&#39;-PHOSPHATE" "retention time=11.056822" "curatr spec id=spec58532" "scan number=4788" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9049010767944263" "computed normalized entropy=0.5657064816910007" "computed mass accuracy=0.7963156554437252" "computed mass error=2.763534649830035E-4" "SPLASH=splash10-004j-9201000000-590fcfce028aa2284c86" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=348.04710038" "pubchem=8582" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=526: INOSINE 5&#39;-PHOSPHATE" "retention time=11.254734" "curatr spec id=spec58555" "scan number=4871" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7219409631637304" "computed normalized entropy=0.4968471376519758" "computed mass accuracy=0.24225534028002685" "computed mass error=8.407227102225079E-5" "SPLASH=splash10-004i-9200000000-e65f89d1a85679cd3d25" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=348.04710038" "pubchem=8582" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=526: INOSINE 5&#39;-PHOSPHATE" "retention time=10.516037" "curatr spec id=spec128958" "scan number=3545" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5733397393060369" "computed normalized entropy=0.3541443269956263" "computed mass accuracy=1.4862473632454771" "computed mass error=-5.187803749322484E-4" "SPLASH=splash10-000i-1910000000-92ead9f37fb0b0f33efb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=348.04710038" "pubchem=8582" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" "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" "computed SMILES=O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=526: INOSINE 5&#39;-PHOSPHATE" "retention time=10.7259" "curatr spec id=spec128992" "scan number=3616" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.859808272804576" "computed normalized entropy=0.41129925495506103" "computed mass accuracy=1.7728154052663418" "computed mass error=-6.188078780269279E-4" "SPLASH=splash10-000i-1920000000-14419428daa636b40de8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=219.11067264" "pubchem=6613" "SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O" "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" "computed SMILES=O=C(O)CCN=C(O)C(O)C(C)(C)CO" "dataset=IROA_PLATE_neg_4_A.mzML" "standard=527: D-PANTOTHENIC ACID" "retention time=5.4633929" "curatr spec id=spec57924" "scan number=2402" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4038020976706642" "computed normalized entropy=0.4767638615041278" "computed mass accuracy=2.5310952913258284" "computed mass error=-5.520390830042743E-4" "SPLASH=splash10-000j-9410000000-03e0e77dba3b47108af7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=219.11067264" "pubchem=6613" "SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O" "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" "computed SMILES=O=C(O)CCN=C(O)C(O)C(C)(C)CO" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=527: D-PANTOTHENIC ACID" "retention time=5.5529561" "curatr spec id=spec127901" "scan number=1853" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.8802697166266418" "computed normalized entropy=0.6339605626882852" "computed mass accuracy=1.5709278107797269" "computed mass error=-3.4578886396730013E-4" "SPLASH=splash10-0006-9740000000-c3df105b27c7aa142425" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=219.11067264" "pubchem=6613" "SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O" "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" "computed SMILES=O=C(O)CCN=C(O)C(O)C(C)(C)CO" "dataset=IROA_PLATE_pos_4_A.mzML" "standard=527: D-PANTOTHENIC ACID" "retention time=5.7393801" "curatr spec id=spec127956" "scan number=1916" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.525606235469189" "computed normalized entropy=0.6391927239496961" "computed mass accuracy=1.734297422872414" "computed mass error=-3.817493289943741E-4" "SPLASH=splash10-0006-9530000000-4383d0137637f0358495" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=182.07903817" "pubchem=25310" "SMILES=C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1" "computed SMILES=OC1OC(C)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_41.mzML" "standard=531: L-RHAMNOSE" "retention time=2.3236947" "curatr spec id=spec276691" "scan number=1202" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3463836125929287" "computed normalized entropy=0.3998412021311287" "computed mass accuracy=110449.96556720253" "computed mass error=18.009978198183035" "SPLASH=splash10-0a4i-9000000000-89f59a9c4a1a1d9cb6b2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=182.07903817" "pubchem=25310" "SMILES=C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1" "computed SMILES=OC1OC(C)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_41.mzML" "standard=531: L-RHAMNOSE" "retention time=2.3734609" "curatr spec id=spec276699" "scan number=1229" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.33478548866226" "computed normalized entropy=0.39639685850459466" "computed mass accuracy=110450.15563197486" "computed mass error=18.010013038247024" "SPLASH=splash10-0a4i-9000000000-c0f45ff3c3773e957c57" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=182.07903817" "pubchem=25310" "SMILES=C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1" "computed SMILES=OC1OC(C)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_41.mzML" "standard=531: L-RHAMNOSE" "retention time=2.5527473" "curatr spec id=spec276736" "scan number=1324" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3241302644582305" "computed normalized entropy=0.40175843595788313" "computed mass accuracy=110450.27836066498" "computed mass error=18.010035535193026" "SPLASH=splash10-0a4i-9000000000-e66fddb3e07c12e81b86" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=168.0270026" "pubchem=447315" "SMILES=[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O" "InChI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+" "computed SMILES=O=C(O)C(O)C(O)C(=O)O" "dataset=IROA_retest_neg_Mix_43.mzML" "standard=541: MESO-TARTARIC ACID" "retention time=1.6738705" "curatr spec id=spec279374" "scan number=856" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7173808128936228" "computed normalized entropy=0.5732757990607104" "computed mass accuracy=120865.46139141884" "computed mass error=18.009916351732016" "SPLASH=splash10-000b-9600000000-242456dc76e35ca2b746" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=168.0270026" "pubchem=447315" "SMILES=[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O" "InChI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+" "computed SMILES=O=C(O)C(O)C(O)C(=O)O" "dataset=IROA_retest_neg_Mix_43.mzML" "standard=541: MESO-TARTARIC ACID" "retention time=1.684485" "curatr spec id=spec279376" "scan number=862" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7086599994163407" "computed normalized entropy=0.5449412059942228" "computed mass accuracy=120865.65540209258" "computed mass error=18.009949235370016" "SPLASH=splash10-000b-9600000000-844392ef9a1d0167b303" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=168.0270026" "pubchem=447315" "SMILES=[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O" "InChI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+" "computed SMILES=O=C(O)C(O)C(O)C(=O)O" "dataset=IROA_retest_neg_Mix_43.mzML" "standard=541: MESO-TARTARIC ACID" "retention time=1.745872" "curatr spec id=spec279384" "scan number=894" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7124220035851545" "computed normalized entropy=0.5716205078478593" "computed mass accuracy=120865.30233250422" "computed mass error=18.00988939221702" "SPLASH=splash10-000b-9600000000-d6d4c929ee16d05a825b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=220.10592161" "pubchem=46779877" "SMILES=CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1N)CO)O)O" "InChI=InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4?,5-,6+,7+,8+/m0/s1" "computed SMILES=OC(=NC1C(O)C(O)C(OC1N)CO)C" "dataset=IROA_retest_neg_Mix_43.mzML" "standard=542: 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE" "retention time=4.2960623" "curatr spec id=spec279829" "scan number=2304" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.310882598559675" "computed normalized entropy=0.4840687953370028" "computed mass accuracy=2.554353985161144" "computed mass error=-5.5965406900782E-4" "SPLASH=splash10-014i-2190000000-43ab0039dc5b5293959a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=220.10592161" "pubchem=46779877" "SMILES=CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1N)CO)O)O" "InChI=InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4?,5-,6+,7+,8+/m0/s1" "computed SMILES=OC(=NC1C(O)C(O)C(OC1N)CO)C" "dataset=IROA_retest_neg_Mix_43.mzML" "standard=542: 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE" "retention time=4.8316004" "curatr spec id=spec279849" "scan number=2591" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2116804338155864" "computed normalized entropy=0.715512797765902" "computed mass accuracy=2.7535201620426606" "computed mass error=-6.032908769952883E-4" "SPLASH=splash10-066r-9570000000-64e37be0330432e60df0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=141.09021197" "pubchem=165271" "SMILES=C1=C(NC=N1)C[C@@H](CO)N" "InChI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1" "computed SMILES=OCC(N)CC1=CN=CN1" "dataset=IROA_PLATE_neg_4_B.mzML" "standard=533: L-HISTIDINOL" "retention time=1.9798611" "curatr spec id=spec59765" "scan number=891" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8828221011280148" "computed normalized entropy=0.5591495954590892" "computed mass accuracy=9.109072774998252" "computed mass error=-0.0012760140349996618" "SPLASH=splash10-0006-2900000000-3b7929d02ab85faf401d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=322.05660244" "pubchem=9700" "SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" "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" "computed SMILES=O=C1N=C(O)C(=CN1C2OC(COP(=O)(O)O)C(O)C2)C" "dataset=IROA_PLATE_neg_4_B.mzML" "standard=534: THYMIDINE 5&#39;-MONOPHOSPHATE" "retention time=8.4382513" "curatr spec id=spec60125" "scan number=3706" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6933792234035328" "computed normalized entropy=0.547834346811941" "computed mass accuracy=0.11791786937803864" "computed mass error=3.785745695950027E-5" "SPLASH=splash10-004i-7900000000-97d6b928b0f8a8704a23" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=132.05349212" "pubchem=111" "SMILES=C(CNC(=O)N)C(=O)O" "InChI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)" "computed SMILES=O=C(O)CCNC(=N)O" "dataset=IROA_PLATE_neg_4_B.mzML" "standard=535: 3-UREIDOPROPIONATE" "retention time=6.0053336" "curatr spec id=spec59992" "scan number=2656" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0388527749271343" "computed normalized entropy=0.6502492540312199" "computed mass accuracy=10.259150392607603" "computed mass error=-0.0013444090470215997" "SPLASH=splash10-000i-9600000000-f08218933ab95af68673" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=117.07897859" "pubchem=138" "SMILES=C(CCN)CC(=O)O" "InChI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" "computed SMILES=O=C(O)CCCCN" "dataset=IROA_PLATE_pos_4_B.mzML" "standard=536: 5-AMINOPENTANOATE" "retention time=5.2518606" "curatr spec id=spec128577" "scan number=1760" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8987409801545108" "computed normalized entropy=0.5384421039482868" "computed mass accuracy=0.35857665190357846" "computed mass error=4.234298899064015E-5" "SPLASH=splash10-0uxr-3900000000-5ab680171263db4c12a9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=21236" "SMILES=CCCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCC" "dataset=IROA_PLATE_neg_4_B.mzML" "standard=537: NORLEUCINE" "retention time=1.3624272" "curatr spec id=spec59716" "scan number=618" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2870661479874608" "computed normalized entropy=0.4104827052299508" "computed mass accuracy=10.316406133578434" "computed mass error=-0.0013420201180167624" "SPLASH=splash10-001i-0900000000-b4d3f0542ab13326f392" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.09462866" "pubchem=21236" "SMILES=CCCC[C@@H](C(=O)O)N" "InChI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" "computed SMILES=O=C(O)C(N)CCCC" "dataset=IROA_PLATE_neg_4_B.mzML" "standard=537: NORLEUCINE" "retention time=1.4398956" "curatr spec id=spec59722" "scan number=651" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3571278127410536" "computed normalized entropy=0.1550986384076174" "computed mass accuracy=10.090921541844498" "computed mass error=-0.0013126880230061033" "SPLASH=splash10-001i-0900000000-927d799e7b1b4c32b3f1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=267.0967539" "pubchem=60961" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N" "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" "computed SMILES=OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O" "dataset=IROA_PLATE_neg_4_B.mzML" "standard=539: Adenosine" "retention time=1.3837148" "curatr spec id=spec59717" "scan number=627" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.43156247996662267" "computed normalized entropy=0.13579457838175557" "computed mass accuracy=0.6472974650642707" "computed mass error=-1.7223893303253135E-4" "SPLASH=splash10-001i-0900000000-b27a0a46ada8a174e469" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=210.03756728" "pubchem=33037" "SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O" "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+/m0/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)C(=O)O" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=543: D-SACCHARIC ACID" "retention time=8.0746572" "curatr spec id=spec61206" "scan number=3551" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.7179862589207726" "computed normalized entropy=0.6845809623325801" "computed mass accuracy=3.059805433470322" "computed mass error=-6.395900639972751E-4" "SPLASH=splash10-000i-9310000000-226fd6c0fea560aad3e0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.05686341" "pubchem=89034" "SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1" "computed SMILES=O=C(O)C(N)CCS(=O)(=N)C" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=552: L-METHIONINE SULFOXIMINE" "retention time=5.2578728" "curatr spec id=spec60968" "scan number=2337" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.25050488946286" "computed normalized entropy=0.3546162908566972" "computed mass accuracy=5.173337884716027" "computed mass error=-9.262792209767667E-4" "SPLASH=splash10-004i-9000000000-988aa33debaf1e55c746" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.05686341" "pubchem=89034" "SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1" "computed SMILES=O=C(O)C(N)CCS(=O)(=N)C" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=552: L-METHIONINE SULFOXIMINE" "retention time=5.4717717" "curatr spec id=spec129189" "scan number=1832" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6714955742566129" "computed normalized entropy=0.43909739272878506" "computed mass accuracy=1.8180522429261605" "computed mass error=-3.2918346599331016E-4" "SPLASH=splash10-0udi-5900000000-ff4e5d8f3992a3d8b356" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.05686341" "pubchem=89034" "SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1" "computed SMILES=O=C(O)C(N)CCS(=O)(=N)C" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=552: L-METHIONINE SULFOXIMINE" "retention time=5.5337047" "curatr spec id=spec129201" "scan number=1853" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.4480036606637827" "computed normalized entropy=0.7393692918638393" "computed mass accuracy=2.021792449588659" "computed mass error=-4.105162039991228E-4" "SPLASH=splash10-000i-8940000000-4942333d55faa9c47c8b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=440014" "SMILES=C1[C@H](CN[C@H]1C(=O)O)O" "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" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=553: CIS-4-HYDROXY-D-PROLINE" "retention time=5.0125909" "curatr spec id=spec60943" "scan number=2230" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4732346238861382" "computed normalized entropy=0.40799449323601744" "computed mass accuracy=9.995664801362299" "computed mass error=-0.0012999328810110455" "SPLASH=splash10-001i-1900000000-f53463f38fadad6ff91b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=440014" "SMILES=C1[C@H](CN[C@H]1C(=O)O)O" "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" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=553: CIS-4-HYDROXY-D-PROLINE" "retention time=4.9953807" "curatr spec id=spec129069" "scan number=1670" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.051787727519481" "computed normalized entropy=0.3402695832846773" "computed mass accuracy=1.1164764851066526" "computed mass error=-1.4744788200005132E-4" "SPLASH=splash10-000i-9300000000-aeffed33bb55555ed4f4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=131.05824315" "pubchem=440014" "SMILES=C1[C@H](CN[C@H]1C(=O)O)O" "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" "computed SMILES=O=C(O)C1NCC(O)C1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=553: CIS-4-HYDROXY-D-PROLINE" "retention time=5.1721984" "curatr spec id=spec129109" "scan number=1730" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9937133323862081" "computed normalized entropy=0.3087144041745992" "computed mass accuracy=1.156599244102386" "computed mass error=-1.5274670295184478E-4" "SPLASH=splash10-000i-9300000000-39916c2073b5216ff587" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.04734412" "pubchem=92135" "SMILES=C[C@H](CC(=O)O)O" "InChI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" "computed SMILES=O=C(O)CC(O)C" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=547: 3-HYDROXYBUTANOIC ACID" "retention time=4.7118448" "curatr spec id=spec60916" "scan number=2099" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.194915133884111" "computed normalized entropy=0.46586305121699845" "computed mass accuracy=14.489300086717616" "computed mass error=-0.0014929568359889345" "SPLASH=splash10-0a4i-9300000000-aa66906248ba3da80524" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.04734412" "pubchem=92135" "SMILES=C[C@H](CC(=O)O)O" "InChI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" "computed SMILES=O=C(O)CC(O)C" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=547: 3-HYDROXYBUTANOIC ACID" "retention time=4.8059507" "curatr spec id=spec60923" "scan number=2140" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8569196007941655" "computed normalized entropy=0.32470670158540804" "computed mass accuracy=14.015364443329016" "computed mass error=-0.001444123866988889" "SPLASH=splash10-0a4i-9100000000-47f951c51e1c51407e8d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.04734412" "pubchem=92135" "SMILES=C[C@H](CC(=O)O)O" "InChI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" "computed SMILES=O=C(O)CC(O)C" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=547: 3-HYDROXYBUTANOIC ACID" "retention time=5.9693682" "curatr spec id=spec61026" "scan number=2646" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4410600127385143" "computed normalized entropy=0.5618278616481901" "computed mass accuracy=14.314079986779953" "computed mass error=-0.0014749026649809593" "SPLASH=splash10-0a4i-9300000000-a0d3c8fb5e365e77e4f8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=126.04292743" "pubchem=96215" "SMILES=C1=C(NC=N1)CC(=O)O" "InChI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)CC1=CN=CN1" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=548: 4-IMIDAZOLEACETIC ACID" "retention time=6.1897586" "curatr spec id=spec61043" "scan number=2741" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7395665458205136" "computed normalized entropy=0.3365912403533729" "computed mass accuracy=11.088195869286963" "computed mass error=-0.001386404420998133" "SPLASH=splash10-001i-9000000000-d629a87641f8cc52a4bd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=126.04292743" "pubchem=96215" "SMILES=C1=C(NC=N1)CC(=O)O" "InChI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)CC1=CN=CN1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=548: 4-IMIDAZOLEACETIC ACID" "retention time=6.4277409" "curatr spec id=spec129382" "scan number=2158" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3787485355395201" "computed normalized entropy=0.3790284202211798" "computed mass accuracy=0.7673981480538363" "computed mass error=-9.749801600378305E-5" "SPLASH=splash10-003r-9600000000-229f552e00d30ea7526a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=126.04292743" "pubchem=96215" "SMILES=C1=C(NC=N1)CC(=O)O" "InChI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)CC1=CN=CN1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=548: 4-IMIDAZOLEACETIC ACID" "retention time=6.4277409" "curatr spec id=spec129383" "scan number=2158" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3787485355395201" "computed normalized entropy=0.3790284202211798" "computed mass accuracy=0.7673981480538363" "computed mass error=-9.749801600378305E-5" "SPLASH=splash10-003r-9600000000-229f552e00d30ea7526a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=126.04292743" "pubchem=96215" "SMILES=C1=C(NC=N1)CC(=O)O" "InChI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)CC1=CN=CN1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=548: 4-IMIDAZOLEACETIC ACID" "retention time=6.614194" "curatr spec id=spec129421" "scan number=2222" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.887242530543989" "computed normalized entropy=0.2829673631788442" "computed mass accuracy=1.0684821148483175" "computed mass error=-1.3575072500771057E-4" "SPLASH=splash10-003r-9400000000-27386d9595561a514de8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_neg_4_C.mzML" "standard=551: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=5.9070896" "curatr spec id=spec61019" "scan number=2619" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2571902753894755" "computed normalized entropy=0.3733530817797275" "computed mass accuracy=0.24627926354340068" "computed mass error=8.079076093281401E-5" "SPLASH=splash10-003r-2903000000-3e988ad5e742b1c9a1c9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=551: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=6.0065453" "curatr spec id=spec129303" "scan number=2014" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8057227628974766" "computed normalized entropy=0.37850390563172565" "computed mass accuracy=0.8030707625498411" "computed mass error=-2.6506115898428106E-4" "SPLASH=splash10-000i-0902000000-9fcdc6b22e5a1ec50e2e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=551: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=6.0947156" "curatr spec id=spec129317" "scan number=2044" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.217181150116941" "computed normalized entropy=0.4562277235489636" "computed mass accuracy=0.6671798647648777" "computed mass error=-2.2020910296305374E-4" "SPLASH=splash10-000i-0902000000-d5d67a7c22869c3bcbeb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=329.0525201" "pubchem=6076" "SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O" "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" "computed SMILES=O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1" "dataset=IROA_PLATE_pos_4_C.mzML" "standard=551: ADENOSINE 3&#39;,5&#39;-CYCLIC MONOPHOSPHATE" "retention time=6.1947985" "curatr spec id=spec129345" "scan number=2078" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.692732470712819" "computed normalized entropy=0.362979431392171" "computed mass accuracy=0.8478034429446114" "computed mass error=-2.798255939637784E-4" "SPLASH=splash10-000i-0902000000-0b258340f548bb9b349a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=220.08479224" "pubchem=144" "SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "dataset=IROA_PLATE_neg_4_D.mzML" "standard=564: 5-HYDROXY-L-TRYPTOPHAN" "retention time=4.6856089" "curatr spec id=spec62118" "scan number=2086" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1500116843583177" "computed normalized entropy=0.5716291657514897" "computed mass accuracy=2.451624283170534" "computed mass error=-5.370944419667012E-4" "SPLASH=splash10-00rx-2930000000-b62d2070b9a2857bb60e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=220.08479224" "pubchem=144" "SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=564: 5-HYDROXY-L-TRYPTOPHAN" "retention time=4.5964062" "curatr spec id=spec130690" "scan number=1550" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5324851539086688" "computed normalized entropy=0.3841793138352116" "computed mass accuracy=1.6253353450067185" "computed mass error=-3.593481689563305E-4" "SPLASH=splash10-0w29-0790000000-f931667bce07a28cb4fa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=220.08479224" "pubchem=144" "SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=564: 5-HYDROXY-L-TRYPTOPHAN" "retention time=4.7738405" "curatr spec id=spec130746" "scan number=1610" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5945710465506981" "computed normalized entropy=0.401625643975401" "computed mass accuracy=1.2616933079865724" "computed mass error=-2.78950031002978E-4" "SPLASH=splash10-0w29-0790000000-1faa765d1446c7049038" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=71080" "SMILES=C[C@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" "computed SMILES=O=C(O)C(N)C" "dataset=IROA_PLATE_neg_4_D.mzML" "standard=565: D-ALANINE" "retention time=2.430896" "curatr spec id=spec61838" "scan number=1095" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7929386097080591" "computed normalized entropy=0.34436886268424627" "computed mass accuracy=17.25017887366878" "computed mass error=-0.001518686493000132" "SPLASH=splash10-000i-9000000000-b6320a28f0df7fede334" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=71080" "SMILES=C[C@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" "computed SMILES=O=C(O)C(N)C" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=565: D-ALANINE" "retention time=2.6475953" "curatr spec id=spec130217" "scan number=898" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3943529710482272" "computed normalized entropy=0.5029065291450174" "computed mass accuracy=4.273233114438881" "computed mass error=3.8482745799228724E-4" "SPLASH=splash10-00di-9000000000-269e71303858eb14caad" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=71080" "SMILES=C[C@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" "computed SMILES=O=C(O)C(N)C" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=565: D-ALANINE" "retention time=3.2671684" "curatr spec id=spec130348" "scan number=1108" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.312909459321695" "computed normalized entropy=0.5283536343040113" "computed mass accuracy=4.879811323696134" "computed mass error=4.394533309977078E-4" "SPLASH=splash10-00dl-9000000000-3216ee19d122c150d003" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0647255" "pubchem=5429" "SMILES=CN1C=NC2=C1C(=O)NC(=O)N2C" "InChI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)" "computed SMILES=O=C1N=C(O)C2=C(N=CN2C)N1C" "dataset=IROA_PLATE_neg_4_D.mzML" "standard=566: THEOBROMINE" "retention time=1.1744792" "curatr spec id=spec61644" "scan number=539" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1234327146123462" "computed normalized entropy=0.35349706914478174" "computed mass accuracy=5.069192556460534" "computed mass error=-9.076720889993339E-4" "SPLASH=splash10-004i-0900000000-3dd12f96ad69b28d10f9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.09529735" "pubchem=69520" "SMILES=CN1C=NC=C1CCN" "InChI=InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3" "computed SMILES=N=1C=C(N(C1)C)CCN" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=557: 3-METHYLHISTAMINE" "retention time=2.1301674" "curatr spec id=spec130107" "scan number=722" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9553642616313652" "computed normalized entropy=0.3189084251837924" "computed mass accuracy=0.776999315105175" "computed mass error=-9.798153699591694E-5" "SPLASH=splash10-004i-0900000000-74a66e0e25002313fd94" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.09529735" "pubchem=69520" "SMILES=CN1C=NC=C1CCN" "InChI=InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3" "computed SMILES=N=1C=C(N(C1)C)CCN" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=557: 3-METHYLHISTAMINE" "retention time=2.4838443" "curatr spec id=spec130174" "scan number=842" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9410773630969979" "computed normalized entropy=0.3565960286411039" "computed mass accuracy=0.6189636597513976" "computed mass error=-7.805286199413786E-5" "SPLASH=splash10-004i-0900000000-cc606adc86c8ff1e069c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=125.09529735" "pubchem=69520" "SMILES=CN1C=NC=C1CCN" "InChI=InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3" "computed SMILES=N=1C=C(N(C1)C)CCN" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=557: 3-METHYLHISTAMINE" "retention time=2.6426707" "curatr spec id=spec130212" "scan number=896" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0846838513496722" "computed normalized entropy=0.3102192208315265" "computed mass accuracy=0.599343433698651" "computed mass error=-7.55787040134237E-5" "SPLASH=splash10-004i-0900000000-d2dfdf197b69160b8c33" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=119" "SMILES=C(CC(=O)O)CN" "InChI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" "computed SMILES=O=C(O)CCCN" "dataset=IROA_PLATE_neg_4_D.mzML" "standard=560: 4-AMINOBUTANOATE" "retention time=4.8098249" "curatr spec id=spec62136" "scan number=2140" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1659354341858206" "computed normalized entropy=0.4862328423647797" "computed mass accuracy=14.303011842691452" "computed mass error=-0.0014596880499908593" "SPLASH=splash10-0udi-0900000000-c6aae887de9fac54ed75" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=119" "SMILES=C(CC(=O)O)CN" "InChI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" "computed SMILES=O=C(O)CCCN" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=560: 4-AMINOBUTANOATE" "retention time=4.7259222" "curatr spec id=spec130727" "scan number=1594" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2706243732709865" "computed normalized entropy=0.44847465367781886" "computed mass accuracy=2.6873158054425472" "computed mass error=2.7967133199524596E-4" "SPLASH=splash10-0udr-7900000000-0461c9bdea5a9857365b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=103.06332853" "pubchem=119" "SMILES=C(CC(=O)O)CN" "InChI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" "computed SMILES=O=C(O)CCCN" "dataset=IROA_PLATE_pos_4_D.mzML" "standard=560: 4-AMINOBUTANOATE" "retention time=5.0949072" "curatr spec id=spec130832" "scan number=1718" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3484328874656135" "computed normalized entropy=0.4759376452516306" "computed mass accuracy=2.446958437581338" "computed mass error=2.5465706698923896E-4" "SPLASH=splash10-000i-9200000000-105f94927a384251a1ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=177.04596438" "pubchem=6995182" "SMILES=CSCC[C@H](C(=O)O)NC=O" "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-/m1/s1" "computed SMILES=O=C(O)C(N=CO)CCSC" "dataset=IROA_PLATE_neg_4_D.mzML" "standard=561: FORMYL-L-METHIONYL PEPTIDE" "retention time=4.9305075" "curatr spec id=spec62147" "scan number=2192" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6505025420430006" "computed normalized entropy=0.5263931069169275" "computed mass accuracy=5.637031193997397" "computed mass error=-9.92329983006357E-4" "SPLASH=splash10-004j-8900000000-643265c0980f80e8656b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.05930577" "pubchem=439918" "SMILES=C([C@@H](C(=O)O)N=C(N)N)C(=O)O" "InChI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1" "computed SMILES=O=C(O)CC(NC(=N)N)C(=O)O" "dataset=IROA_PLATE_neg_4_E.mzML" "standard=567: N-AMIDINO-L-ASPARTATE" "retention time=6.7422603" "curatr spec id=spec63779" "scan number=2980" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2921506459968706" "computed normalized entropy=0.5921032360598876" "computed mass accuracy=5.30637530119484" "computed mass error=-9.235804910190382E-4" "SPLASH=splash10-005i-2900000000-2e6ca148f3f63757c34f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.05930577" "pubchem=439918" "SMILES=C([C@@H](C(=O)O)N=C(N)N)C(=O)O" "InChI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1" "computed SMILES=O=C(O)CC(NC(=N)N)C(=O)O" "dataset=IROA_PLATE_pos_4_E.mzML" "standard=567: N-AMIDINO-L-ASPARTATE" "retention time=7.0732596" "curatr spec id=spec134230" "scan number=2374" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.61194619463857" "computed normalized entropy=0.6234275508285059" "computed mass accuracy=1.9069069032570716" "computed mass error=-3.357419399776518E-4" "SPLASH=splash10-005i-3900000000-5f41de7e85a1d7ec55b9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.05930577" "pubchem=439918" "SMILES=C([C@@H](C(=O)O)N=C(N)N)C(=O)O" "InChI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1" "computed SMILES=O=C(O)CC(NC(=N)N)C(=O)O" "dataset=IROA_PLATE_pos_4_E.mzML" "standard=567: N-AMIDINO-L-ASPARTATE" "retention time=7.2587314" "curatr spec id=spec134270" "scan number=2438" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.214088165520261" "computed normalized entropy=0.5962152142869823" "computed mass accuracy=2.090478020857869" "computed mass error=-3.680625499669077E-4" "SPLASH=splash10-004i-3900000000-09ce9552e8e96bacbfef" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.10044231" "pubchem=1029" "SMILES=C(CC(C(=O)O)N)C(CN)O" "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)" "computed SMILES=O=C(O)C(N)CCC(O)CN" "dataset=IROA_PLATE_neg_4_E.mzML" "standard=577: DL-5-HYDROXYLYSINE" "retention time=5.3156943" "curatr spec id=spec63561" "scan number=2362" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.771444902547779" "computed normalized entropy=0.44408422843243267" "computed mass accuracy=6.494301224373811" "computed mass error=-0.0010461807529793532" "SPLASH=splash10-03di-0900000000-a4ecdbf54f2acbe90075" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.10044231" "pubchem=1029" "SMILES=C(CC(C(=O)O)N)C(CN)O" "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)" "computed SMILES=O=C(O)C(N)CCC(O)CN" "dataset=IROA_PLATE_pos_4_E.mzML" "standard=577: DL-5-HYDROXYLYSINE" "retention time=5.7949866" "curatr spec id=spec133898" "scan number=1936" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.07196860472899" "computed normalized entropy=0.5218680766662447" "computed mass accuracy=1.9087801022418642" "computed mass error=-3.113361729560893E-4" "SPLASH=splash10-004i-3900000000-49f2dd1ba44477dbff2c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=162.10044231" "pubchem=1029" "SMILES=C(CC(C(=O)O)N)C(CN)O" "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)" "computed SMILES=O=C(O)C(N)CCC(O)CN" "dataset=IROA_PLATE_pos_4_E.mzML" "standard=577: DL-5-HYDROXYLYSINE" "retention time=5.9852353" "curatr spec id=spec133966" "scan number=2001" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.237064852041313" "computed normalized entropy=0.5399449932900654" "computed mass accuracy=2.1258159984756353" "computed mass error=-3.467362599565149E-4" "SPLASH=splash10-004i-3900000000-4c97a8fed9257ec342f7" "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=IROA_PLATE_neg_4_E.mzML" "standard=568: L-HISTIDINE" "retention time=4.9951838" "curatr spec id=spec63504" "scan number=2225" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.004291662641551" "computed normalized entropy=0.5683740073229507" "computed mass accuracy=7.020817106678137" "computed mass error=-0.001081634938998377" "SPLASH=splash10-0udi-1900000000-c923d4d38643d2b4c503" "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=IROA_PLATE_pos_4_E.mzML" "standard=568: L-HISTIDINE" "retention time=5.191265" "curatr spec id=spec133653" "scan number=1730" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1130636929138416" "computed normalized entropy=0.3156409235935956" "computed mass accuracy=0.8544282077518285" "computed mass error=-1.3335626599086936E-4" "SPLASH=splash10-03di-0900000000-153ac1e379a6621113b2" "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=IROA_PLATE_pos_4_E.mzML" "standard=568: L-HISTIDINE" "retention time=5.3684685" "curatr spec id=spec133724" "scan number=1790" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.160796992113451" "computed normalized entropy=0.31467468822243555" "computed mass accuracy=1.2343956654279529" "computed mass error=-1.926602289756829E-4" "SPLASH=splash10-03di-0900000000-5023516073207b630a68" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=119.05824315" "pubchem=99289" "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-/m0/s1" "computed SMILES=O=C(O)C(N)C(O)C" "dataset=IROA_PLATE_pos_4_E.mzML" "standard=569: L-ALLOTHREONINE" "retention time=4.9795645" "curatr spec id=spec133558" "scan number=1658" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7888789729898886" "computed normalized entropy=0.49540837434322005" "computed mass accuracy=0.09593359669841311" "computed mass error=-1.1518315986336347E-5" "SPLASH=splash10-0zmi-9600000000-85524802299547c742b0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=211.03580742" "pubchem=9548602" "SMILES=CN(CC(=O)O)/C(=N/P(=O)(O)O)/N" "InChI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)" "computed SMILES=O=C(O)CN(C(=N)NP(=O)(O)O)C" "dataset=IROA_PLATE_neg_4_E.mzML" "standard=570: PHOSPHOCREATINE" "retention time=7.8280158" "curatr spec id=spec63933" "scan number=3448" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.632517458787599" "computed normalized entropy=0.1859690537802571" "computed mass accuracy=2.6993989797527957" "computed mass error=-5.66949272013062E-4" "SPLASH=splash10-004i-9000000000-c228d4726da7b2542d09" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=211.03580742" "pubchem=9548602" "SMILES=CN(CC(=O)O)/C(=N/P(=O)(O)O)/N" "InChI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)" "computed SMILES=O=C(O)CN(C(=N)NP(=O)(O)O)C" "dataset=IROA_PLATE_pos_4_E.mzML" "standard=570: PHOSPHOCREATINE" "retention time=8.2555917" "curatr spec id=spec134496" "scan number=2782" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.522240884123748" "computed normalized entropy=0.5707924562097824" "computed mass accuracy=1.6970507101973402" "computed mass error=-3.598472540033981E-4" "SPLASH=splash10-03dl-6940000000-3f28ed7d764323e656c1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=559.07167442" "pubchem=445794" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N" "InChI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O" "dataset=IROA_retest_pos_Mix48.mzML" "standard=572: ADENOSINE 5&#39;-DIPHOSPHORIBOSE" "retention time=2.542873" "curatr spec id=spec190205" "scan number=1410" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5920384373682858" "computed normalized entropy=0.17963220312115658" "computed mass accuracy=1.1150965569507418" "computed mass error=-6.245414119803172E-4" "SPLASH=splash10-000i-0900000000-1d0f1b8e8eb44f7f4d21" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=559.07167442" "pubchem=445794" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N" "InChI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O" "dataset=IROA_retest_pos_Mix48.mzML" "standard=572: ADENOSINE 5&#39;-DIPHOSPHORIBOSE" "retention time=2.5534252" "curatr spec id=spec190206" "scan number=1416" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5922515908213154" "computed normalized entropy=0.18399330171289402" "computed mass accuracy=0.9061263793539981" "computed mass error=-5.075018509614893E-4" "SPLASH=splash10-000i-0900000000-b6cd3f51c59d97d83fea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=559.07167442" "pubchem=445794" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N" "InChI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O" "dataset=IROA_retest_neg_Mix_48.mzML" "standard=572: ADENOSINE 5&#39;-DIPHOSPHORIBOSE" "retention time=1.5991314" "curatr spec id=spec280549" "scan number=743" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1514611130805754" "computed normalized entropy=0.5793508445333437" "computed mass accuracy=0.2573836755131814" "computed mass error=-1.436366288771751E-4" "SPLASH=splash10-002b-9214000000-8d20bd3a7e45c8198032" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=559.07167442" "pubchem=445794" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N" "InChI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O" "dataset=IROA_retest_neg_Mix_48.mzML" "standard=572: ADENOSINE 5&#39;-DIPHOSPHORIBOSE" "retention time=1.6287478" "curatr spec id=spec280555" "scan number=759" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.154913554417429" "computed normalized entropy=0.569451788330747" "computed mass accuracy=0.5731716557288093" "computed mass error=3.1986687815788173E-4" "SPLASH=splash10-002b-9214000000-1afbb6d95db366dfbf33" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=559.07167442" "pubchem=445794" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N" "InChI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O" "dataset=IROA_retest_neg_Mix_48.mzML" "standard=572: ADENOSINE 5&#39;-DIPHOSPHORIBOSE" "retention time=1.6594541" "curatr spec id=spec280558" "scan number=776" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.143790825611689" "computed normalized entropy=0.5936969151541363" "computed mass accuracy=0.7624158599445391" "computed mass error=4.254774720493515E-4" "SPLASH=splash10-002b-9214000000-7f0c59f6969d3d66b0ec" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=559.07167442" "pubchem=445794" "SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N" "InChI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" "computed SMILES=O=P(O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O" "dataset=IROA_retest_neg_Mix_48.mzML" "standard=572: ADENOSINE 5&#39;-DIPHOSPHORIBOSE" "retention time=1.7659344" "curatr spec id=spec280575" "scan number=833" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1362356202188133" "computed normalized entropy=0.6280834013740305" "computed mass accuracy=0.03453993790263344" "computed mass error=-1.927550897562469E-5" "SPLASH=splash10-002b-9214000000-915a862d57bf6e586e60" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=148.03717336" "pubchem=1081" "SMILES=CC(CC(=O)O)(C(=O)O)O" "InChI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)CC(O)(C(=O)O)C" "dataset=IROA_PLATE_neg_4_E.mzML" "standard=574: CITRAMALATE" "retention time=8.1287203" "curatr spec id=spec63960" "scan number=3578" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7800492167044708" "computed normalized entropy=0.6045461391114976" "computed mass accuracy=7.903721444326358" "computed mass error=-0.001162074167979199" "SPLASH=splash10-000i-9500000000-c2f1e78f7c94e85aa238" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=289.12738533" "pubchem=7018721" "SMILES=CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" "InChI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1" "computed SMILES=O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CC" "dataset=IROA_PLATE_neg_4_F.mzML" "standard=579: OPHTHALMIC ACID" "retention time=6.777168" "curatr spec id=spec65147" "scan number=3014" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.2113096401168173" "computed normalized entropy=0.7370953092949533" "computed mass accuracy=0.8430739484656624" "computed mass error=2.4290676299187908E-4" "SPLASH=splash10-05dj-1930000000-9ca21cb5e016150afaa4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_pos_Mix52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=2.4796221" "curatr spec id=spec236683" "scan number=1371" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.976322093848456" "computed normalized entropy=0.27460661430696975" "computed mass accuracy=0.25151130151373635" "computed mass error=-1.2801595994460513E-4" "SPLASH=splash10-000i-4900000000-eb7c8a95ffe2a001d559" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_pos_Mix52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=2.5001678" "curatr spec id=spec236685" "scan number=1382" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9101287953905173" "computed normalized entropy=0.25020130257450063" "computed mass accuracy=5.821234208889784" "computed mass error=0.0029629499999828113" "SPLASH=splash10-000i-4900000000-87661857d2535c61e8cf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_pos_Mix52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=2.664671" "curatr spec id=spec236692" "scan number=1473" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9023594905014272" "computed normalized entropy=0.26530641690087586" "computed mass accuracy=5.821234209001463" "computed mass error=0.0029629500000396547" "SPLASH=splash10-000i-4900000000-496709c35c3b4fd282ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.6369098" "curatr spec id=spec280913" "scan number=795" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9307617758320286" "computed normalized entropy=0.5270176845179536" "computed mass accuracy=4.901769335275719" "computed mass error=-0.0024850499999047315" "SPLASH=splash10-0a4i-1910100000-90e293bd402b6cd73395" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.6476868" "curatr spec id=spec280914" "scan number=801" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9132439878111966" "computed normalized entropy=0.533900900391357" "computed mass accuracy=0.09524292505107317" "computed mass error=4.8285546995430195E-5" "SPLASH=splash10-0a4i-1910100000-7f6a89caa0c99b6fabf4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.6571721" "curatr spec id=spec280915" "scan number=806" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9017318986766865" "computed normalized entropy=0.5392902641126539" "computed mass accuracy=4.901769335275719" "computed mass error=-0.0024850499999047315" "SPLASH=splash10-0a4i-1910100000-cf5a41e2b2f27958144a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.6816849" "curatr spec id=spec280918" "scan number=818" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9013544809111174" "computed normalized entropy=0.5305830703186626" "computed mass accuracy=0.33122013198287764" "computed mass error=1.6791954902828365E-4" "SPLASH=splash10-0a4i-1910100000-2b64fd6e0708c0581260" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.7228698" "curatr spec id=spec280925" "scan number=836" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.893712492892424" "computed normalized entropy=0.5464099244730753" "computed mass accuracy=0.33181710475562337" "computed mass error=1.6822219799905724E-4" "SPLASH=splash10-0a4i-1910100000-fc2805de6e5dff667110" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.6571721" "curatr spec id=spec346052" "scan number=806" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9050731380762593" "computed normalized entropy=0.5402377677431672" "computed mass accuracy=4.901769335499967" "computed mass error=-0.0024850500000184184" "SPLASH=splash10-0a4i-1910100000-16f345197c6d723be7cc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.6666575" "curatr spec id=spec346053" "scan number=811" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9233099110730099" "computed normalized entropy=0.5454093243294682" "computed mass accuracy=4.9017693353878435" "computed mass error=-0.002485049999961575" "SPLASH=splash10-0a4i-1910100000-7e50ba94c1ef3c950733" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.7160072" "curatr spec id=spec346060" "scan number=833" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8890255599848513" "computed normalized entropy=0.5554001570651833" "computed mass accuracy=4.9017693353878435" "computed mass error=-0.002485049999961575" "SPLASH=splash10-0a4i-1910100000-bfe6a7cb4d6afa196dca" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=507.97976216" "pubchem=8583" "SMILES=C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" "InChI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O" "dataset=IROA_retest_neg_Mix_52.mzML" "standard=588: INOSINE 5&#39;-TRIPHOSPHATE" "retention time=1.7228698" "curatr spec id=spec346061" "scan number=836" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.900596376497605" "computed normalized entropy=0.5483961934209256" "computed mass accuracy=0.33181710475562337" "computed mass error=1.6822219799905724E-4" "SPLASH=splash10-0a4i-1910100000-169d078441227b6d4f97" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.0585775" "pubchem=97328" "SMILES=C([C@@H](C(=O)O)N)N" "InChI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CN" "dataset=IROA_PLATE_neg_4_F.mzML" "standard=580: L-2,3-DIAMINOPROPIONIC ACID" "retention time=5.3347377" "curatr spec id=spec64961" "scan number=2392" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3820154381207772" "computed normalized entropy=0.4877908121603692" "computed mass accuracy=14.365600103404997" "computed mass error=-0.0014803725209873164" "SPLASH=splash10-0udi-6900000000-aaf5e9c88f083817ef4c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=170.0579088" "pubchem=91528" "SMILES=C1=CC(=C(C=C1C(CO)O)O)O" "InChI=InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2" "computed SMILES=OC1=CC=C(C=C1O)C(O)CO" "dataset=IROA_PLATE_neg_4_F.mzML" "standard=583: 3,4-DIHYDROXYPHENYL GLYCOL" "retention time=1.5864738" "curatr spec id=spec64496" "scan number=724" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0071547304973207" "computed normalized entropy=0.5478697847537984" "computed mass accuracy=6.203178388440429" "computed mass error=-0.001048644727006831" "SPLASH=splash10-0uk9-0900000000-63d0d88f84de23314105" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.04734412" "pubchem=440864" "SMILES=CC[C@@H](C(=O)O)O" "InChI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" "computed SMILES=O=C(O)C(O)CC" "dataset=IROA_PLATE_neg_4_F.mzML" "standard=585: 2-HYDROXYBUTYRIC ACID" "retention time=5.122414" "curatr spec id=spec64934" "scan number=2300" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0636179753567527" "computed normalized entropy=0.4435631478248417" "computed mass accuracy=14.102261908722463" "computed mass error=-0.0014530775359844483" "SPLASH=splash10-0zfr-7900000000-401a3122f94269660905" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=104.04734412" "pubchem=440864" "SMILES=CC[C@@H](C(=O)O)O" "InChI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" "computed SMILES=O=C(O)C(O)CC" "dataset=IROA_PLATE_neg_4_F.mzML" "standard=585: 2-HYDROXYBUTYRIC ACID" "retention time=5.3051358" "curatr spec id=spec64954" "scan number=2379" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.383259338328199" "computed normalized entropy=0.4785748873131261" "computed mass accuracy=14.25915212419557" "computed mass error=-0.0014692430559932745" "SPLASH=splash10-0udi-6900000000-edb972d7321c9c9204ac" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=767.11521024" "pubchem=87642" "SMILES=CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O" "InChI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" "computed SMILES=O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCS)N2C=NC=3C(=NC=NC32)N" "dataset=IROA_retest_pos_Mix51.mzML" "standard=586: COENZYME A" "retention time=2.4958666" "curatr spec id=spec192554" "scan number=1382" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4933194215157646" "computed normalized entropy=0.532518056536226" "computed mass accuracy=2.3008553075826175" "computed mass error=-0.0017673346300171033" "SPLASH=splash10-03dr-2970000000-7a14ccfded7737eafdc3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=767.11521024" "pubchem=87642" "SMILES=CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O" "InChI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" "computed SMILES=O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCS)N2C=NC=3C(=NC=NC32)N" "dataset=IROA_retest_pos_Mix51.mzML" "standard=586: COENZYME A" "retention time=2.5176146" "curatr spec id=spec192560" "scan number=1394" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4710814835758863" "computed normalized entropy=0.5288191738057619" "computed mass accuracy=2.191517682480101" "computed mass error=-0.0016833503190127885" "SPLASH=splash10-03dr-2970000000-5d6ea9ba7b753133a44d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=767.11521024" "pubchem=87642" "SMILES=CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O" "InChI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" "computed SMILES=O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCS)N2C=NC=3C(=NC=NC32)N" "dataset=IROA_retest_pos_Mix51.mzML" "standard=586: COENZYME A" "retention time=2.5284478" "curatr spec id=spec192564" "scan number=1400" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.449773846186007" "computed normalized entropy=0.5343056101449879" "computed mass accuracy=2.2647028849024657" "computed mass error=-0.0017395652680534113" "SPLASH=splash10-03dr-2970000000-36ec0d7c10f225c05130" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=767.11521024" "pubchem=87642" "SMILES=CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O" "InChI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" "computed SMILES=O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCS)N2C=NC=3C(=NC=NC32)N" "dataset=IROA_retest_pos_Mix51.mzML" "standard=586: COENZYME A" "retention time=2.6061471" "curatr spec id=spec192587" "scan number=1443" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3993260352761534" "computed normalized entropy=0.531899969797295" "computed mass accuracy=2.452392969500447" "computed mass error=-0.001883733562181078" "SPLASH=splash10-03dr-2980000000-0a9e97bab0911ae74e32" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=666.22185836" "pubchem=439531" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O" "InChI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" "computed SMILES=OCC1OC(OCC2OC(OCC3OC(OC4(OC(CO)C(O)C4O)CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_4_G.mzML" "standard=591: STACHYOSE" "retention time=5.3468133" "curatr spec id=spec66424" "scan number=2363" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.896673336518379" "computed normalized entropy=0.6864955674722444" "computed mass accuracy=1.1962000072607033" "computed mass error=7.957306401067399E-4" "SPLASH=splash10-00ar-7915000000-d5f98504595baf2779a2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.05824315" "pubchem=36143" "SMILES=C1=CC(=CC=C1[C@@H](C(=O)O)N)O" "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" "computed SMILES=O=C(O)C(N)C1=CC=C(O)C=C1" "dataset=IROA_PLATE_neg_4_G.mzML" "standard=600: 4-HYDROXY-L-PHENYLGLYCINE" "retention time=5.0442839" "curatr spec id=spec66411" "scan number=2232" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7664709078486975" "computed normalized entropy=0.555834168376971" "computed mass accuracy=6.455303843567403" "computed mass error=-0.0010719025270020666" "SPLASH=splash10-001i-9700000000-ac690ed26fff363fe931" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.05315777" "pubchem=352294" "SMILES=CC(=O)NC(CO)C(=O)O" "InChI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)" "computed SMILES=O=C(O)C(N=C(O)C)CO" "dataset=IROA_PLATE_neg_4_G.mzML" "standard=601: N-ACETYL-DL-SERINE" "retention time=5.6423176" "curatr spec id=spec66442" "scan number=2492" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.0510790888790065" "computed normalized entropy=0.6453884038378438" "computed mass accuracy=8.482807807216448" "computed mass error=-0.0012388686369888546" "SPLASH=splash10-00dj-9400000000-47d972c3a0975df3b8df" "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=IROA_PLATE_neg_4_G.mzML" "standard=602: URIDINE 5&#39;-DIPHOSPHATE" "retention time=15.206914" "curatr spec id=spec66927" "scan number=6588" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1423386839631764" "computed normalized entropy=0.5978309925958314" "computed mass accuracy=0.02786934550636176" "computed mass error=1.1231205007788958E-5" "SPLASH=splash10-0bvi-5911000000-81dd375bd3da6aad7020" "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=IROA_PLATE_pos_4_G.mzML" "standard=602: URIDINE 5&#39;-DIPHOSPHATE" "retention time=12.904881" "curatr spec id=spec136738" "scan number=4354" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9666032643522176" "computed normalized entropy=0.42521401611346976" "computed mass accuracy=14.264739473508069" "computed mass error=-0.00602014800000461" "SPLASH=splash10-0002-9100000000-cb308d11beb37ee3d6be" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=387.02326768" "pubchem=150855" "SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O" "InChI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" "computed SMILES=O=P(O)(O)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)CC1O" "dataset=IROA_PLATE_neg_4_G.mzML" "standard=592: 2&#39;-DEOXYCYTIDINE 5&#39;-DIPHOSPHATE" "retention time=13.934359" "curatr spec id=spec66860" "scan number=6051" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.693031158327126" "computed normalized entropy=0.5327257651081909" "computed mass accuracy=0.7514786505572182" "computed mass error=2.9008299395627546E-4" "SPLASH=splash10-056r-9511000000-bbf32afdef24af7d738d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=224.07970686" "pubchem=89" "SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=C(O)C1N" "dataset=IROA_PLATE_neg_4_G.mzML" "standard=595: 3-HYDROXYKYNURENINE" "retention time=4.9152659" "curatr spec id=spec66402" "scan number=2176" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5348588779874888" "computed normalized entropy=0.6659006110469313" "computed mass accuracy=2.0761815110436115" "computed mass error=-4.631378950250564E-4" "SPLASH=splash10-03di-0920000000-74cded370d6824e40b2b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=224.07970686" "pubchem=89" "SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=C(O)C1N" "dataset=IROA_PLATE_pos_4_G.mzML" "standard=595: 3-HYDROXYKYNURENINE" "retention time=4.5339862" "curatr spec id=spec135072" "scan number=1511" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.013587411094998" "computed normalized entropy=0.6664591587476856" "computed mass accuracy=2.325520461534912" "computed mass error=-5.234431669975947E-4" "SPLASH=splash10-03di-1920000000-49988309e5de9ad0ab2a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=224.07970686" "pubchem=89" "SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N" "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)" "computed SMILES=O=C(O)C(N)CC(=O)C=1C=CC=C(O)C1N" "dataset=IROA_PLATE_pos_4_G.mzML" "standard=595: 3-HYDROXYKYNURENINE" "retention time=4.7229349" "curatr spec id=spec135122" "scan number=1574" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.575242831371596" "computed normalized entropy=0.6192150103174424" "computed mass accuracy=2.190047297758962" "computed mass error=-4.929500589980762E-4" "SPLASH=splash10-03di-0910000000-e795fc4b5eae8d562371" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=24154" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_pos_4_G.mzML" "standard=596: D-(+)-GALACTOSAMINE" "retention time=2.4716101" "curatr spec id=spec134668" "scan number=824" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6250520754578757" "computed normalized entropy=0.6288472788303382" "computed mass accuracy=2.39909305345494" "computed mass error=-4.320435909619391E-4" "SPLASH=splash10-0231-9800000000-ee840ced77beb334103a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=24154" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_pos_4_G.mzML" "standard=596: D-(+)-GALACTOSAMINE" "retention time=2.6509631" "curatr spec id=spec134699" "scan number=884" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.64201554755821" "computed normalized entropy=0.6306045987647032" "computed mass accuracy=1.9307625588690103" "computed mass error=-3.477038869732496E-4" "SPLASH=splash10-0231-9800000000-37eb2ba69d5dfcd9c655" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=24154" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_retest_pos_Mix53.mzML" "standard=596: D-(+)-GALACTOSAMINE" "retention time=2.5409458" "curatr spec id=spec240691" "scan number=1407" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.9265529872127534" "computed normalized entropy=0.7177255947917227" "computed mass accuracy=1.4053736896704119" "computed mass error=-2.5308868200113466E-4" "SPLASH=splash10-0019-9800000000-fba84af0267acf5ca87c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=24154" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_retest_pos_Mix53.mzML" "standard=596: D-(+)-GALACTOSAMINE" "retention time=2.6143328" "curatr spec id=spec240705" "scan number=1447" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.694657737066113" "computed normalized entropy=0.658141418269804" "computed mass accuracy=1.504963000165615" "computed mass error=-2.710233349603186E-4" "SPLASH=splash10-000i-9600000000-11961d8c78fb0460f9e3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=24154" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_retest_pos_Mix53.mzML" "standard=596: D-(+)-GALACTOSAMINE" "retention time=2.6454764" "curatr spec id=spec240711" "scan number=1464" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4293853942624644" "computed normalized entropy=0.6118908753207906" "computed mass accuracy=1.395263611392016" "computed mass error=-2.512679969868259E-4" "SPLASH=splash10-000i-9500000000-bd65d4c7ba90d0c97aee" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.07937252" "pubchem=24154" "SMILES=C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O" "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" "computed SMILES=OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_retest_pos_Mix53.mzML" "standard=596: D-(+)-GALACTOSAMINE" "retention time=2.656297" "curatr spec id=spec240713" "scan number=1470" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.431018055278406" "computed normalized entropy=0.6152538867309325" "computed mass accuracy=1.6584407491142938" "computed mass error=-2.9866254095622935E-4" "SPLASH=splash10-000i-9500000000-f4be8ba886d15ccfe426" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.01367501" "pubchem=2526" "SMILES=C(C(CO)OP(=O)(O)O)O" "InChI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" "computed SMILES=O=P(O)(O)OC(CO)CO" "dataset=IROA_retest_pos_Mix55.mzML" "standard=603: GLYCEROL 2-PHOSPHATE" "retention time=2.7913308" "curatr spec id=spec241109" "scan number=1547" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.32536991266772725" "computed normalized entropy=0.10526219473764378" "computed mass accuracy=0.3967648250811187" "computed mass error=-6.864859997790518E-5" "SPLASH=splash10-0002-9000000000-e80fc441ee2da3ef7f58" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.01367501" "pubchem=2526" "SMILES=C(C(CO)OP(=O)(O)O)O" "InChI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" "computed SMILES=O=P(O)(O)OC(CO)CO" "dataset=IROA_retest_pos_Mix55.mzML" "standard=603: GLYCEROL 2-PHOSPHATE" "retention time=2.8007057" "curatr spec id=spec241110" "scan number=1552" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.32832246310539703" "computed normalized entropy=0.11359177663165912" "computed mass accuracy=0.3967648250811187" "computed mass error=-6.864859997790518E-5" "SPLASH=splash10-0002-9000000000-7b8efb879426babdaf94" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.01367501" "pubchem=2526" "SMILES=C(C(CO)OP(=O)(O)O)O" "InChI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" "computed SMILES=O=P(O)(O)OC(CO)CO" "dataset=IROA_retest_pos_Mix55.mzML" "standard=603: GLYCEROL 2-PHOSPHATE" "retention time=2.9421776" "curatr spec id=spec241112" "scan number=1631" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6864728543966642" "computed normalized entropy=0.18033457293401484" "computed mass accuracy=1.3344369640211866" "computed mass error=-2.3088524397962829E-4" "SPLASH=splash10-0002-9000000000-e99e3c7f3c92c14a7019" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.01367501" "pubchem=2526" "SMILES=C(C(CO)OP(=O)(O)O)O" "InChI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" "computed SMILES=O=P(O)(O)OC(CO)CO" "dataset=IROA_retest_pos_Mix55.mzML" "standard=603: GLYCEROL 2-PHOSPHATE" "retention time=3.114566" "curatr spec id=spec241115" "scan number=1727" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2173098668742188" "computed normalized entropy=0.3256868560344569" "computed mass accuracy=1.1929047404343351" "computed mass error=-2.0639726599824826E-4" "SPLASH=splash10-0002-9100000000-4b2d8cfc1385504014ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.01367501" "pubchem=2526" "SMILES=C(C(CO)OP(=O)(O)O)O" "InChI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" "computed SMILES=O=P(O)(O)OC(CO)CO" "dataset=IROA_retest_neg_Mix_55.mzML" "standard=603: GLYCEROL 2-PHOSPHATE" "retention time=1.9654849" "curatr spec id=spec281474" "scan number=912" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1652397097965645" "computed normalized entropy=0.3957425227832161" "computed mass accuracy=6.3198302788256555" "computed mass error=-0.001080724585989401" "SPLASH=splash10-004i-9300000000-2720e3a003fc8fd92898" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=172.01367501" "pubchem=2526" "SMILES=C(C(CO)OP(=O)(O)O)O" "InChI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" "computed SMILES=O=P(O)(O)OC(CO)CO" "dataset=IROA_retest_neg_Mix_55.mzML" "standard=603: GLYCEROL 2-PHOSPHATE" "retention time=1.9723369" "curatr spec id=spec281475" "scan number=915" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.184682308569485" "computed normalized entropy=0.3832630338940724" "computed mass accuracy=6.3198302789918595" "computed mass error=-0.0010807245860178227" "SPLASH=splash10-004i-9300000000-d21fe60d7f2c6ea946eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65533" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O" "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" "computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_4_H.mzML" "standard=604: ALPHA-D-GLUCOSE 1-PHOSPHATE" "retention time=8.4689801" "curatr spec id=spec136102" "scan number=2848" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6065960368020664" "computed normalized entropy=0.5338320247529883" "computed mass accuracy=1.896767762027148" "computed mass error=-4.951256169647422E-4" "SPLASH=splash10-0002-9200000000-bac1ef892fc94bbd906f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65533" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O" "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" "computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_4_H.mzML" "standard=604: ALPHA-D-GLUCOSE 1-PHOSPHATE" "retention time=8.4689801" "curatr spec id=spec136103" "scan number=2848" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6065960368020664" "computed normalized entropy=0.5338320247529883" "computed mass accuracy=1.8967677622449084" "computed mass error=-4.951256170215856E-4" "SPLASH=splash10-0002-9200000000-bac1ef892fc94bbd906f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65533" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O" "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" "computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "dataset=IROA_retest_pos_Mix56.mzML" "standard=604: ALPHA-D-GLUCOSE 1-PHOSPHATE" "retention time=2.3827524" "curatr spec id=spec194334" "scan number=1322" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.738639281895794" "computed normalized entropy=0.4779651135539212" "computed mass accuracy=1.7875944127809251" "computed mass error=-4.6662743898195913E-4" "SPLASH=splash10-0002-9100000000-4f69d38ff335ffd15f53" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=260.029719" "pubchem=65533" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O" "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" "computed SMILES=O=P(O)(O)OC1OC(CO)C(O)C(O)C1O" "dataset=IROA_retest_pos_Mix56.mzML" "standard=604: ALPHA-D-GLUCOSE 1-PHOSPHATE" "retention time=2.4040895" "curatr spec id=spec194342" "scan number=1334" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7389260268217241" "computed normalized entropy=0.4780439419069386" "computed mass accuracy=1.635164362442392" "computed mass error=-4.2683769294171725E-4" "SPLASH=splash10-0002-9100000000-6de0d2a1d170ba6c2e64" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=259.03618755" "pubchem=72361" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O" "InChI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1" "computed SMILES=O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O" "dataset=IROA_PLATE_pos_4_H.mzML" "standard=605: D-GLUCOSAMINE 6-SULFATE" "retention time=6.1215075" "curatr spec id=spec135938" "scan number=2044" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.4070919132479633" "computed normalized entropy=0.7207134349675581" "computed mass accuracy=1.6008428012952218" "computed mass error=-4.162880399576352E-4" "SPLASH=splash10-03l3-9730000000-4d5e8c8b0ece48851bcc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.0579088" "pubchem=12284" "SMILES=CC(CC(=O)O)CC(=O)O" "InChI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CC(C)CC(=O)O" "dataset=IROA_PLATE_neg_5_A.mzML" "standard=606: 3-METHYGLUTARIC ACID" "retention time=8.01979" "curatr spec id=spec68695" "scan number=3476" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9880391869441308" "computed normalized entropy=0.3852080681709706" "computed mass accuracy=8.721279157166567" "computed mass error=-0.0012650160280145428" "SPLASH=splash10-0udi-0900000000-472cd21dd1f2b0080e5c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=205.0375077" "pubchem=5699" "SMILES=C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O" "InChI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)" "computed SMILES=O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1" "dataset=IROA_PLATE_neg_5_A.mzML" "standard=615: XANTHURENIC ACID" "retention time=11.113975" "curatr spec id=spec68963" "scan number=4821" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7065344718584091" "computed normalized entropy=0.2320674215121661" "computed mass accuracy=3.6740656417040283" "computed mass error=-7.496177100279056E-4" "SPLASH=splash10-03di-0910000000-3e6e695c7904824c2a4b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=205.0375077" "pubchem=5699" "SMILES=C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O" "InChI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)" "computed SMILES=O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1" "dataset=IROA_PLATE_pos_5_A.mzML" "standard=615: XANTHURENIC ACID" "retention time=10.555863" "curatr spec id=spec139758" "scan number=3558" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6349450907992225" "computed normalized entropy=0.420097786013641" "computed mass accuracy=1.1267779431911953" "computed mass error=-2.3216645598722607E-4" "SPLASH=splash10-0a6r-1790000000-566608ef451d7f4a0e6c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=205.0375077" "pubchem=5699" "SMILES=C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O" "InChI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)" "computed SMILES=O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1" "dataset=IROA_PLATE_pos_5_A.mzML" "standard=615: XANTHURENIC ACID" "retention time=10.563621" "curatr spec id=spec139764" "scan number=3560" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0263023928026707" "computed normalized entropy=0.24585701480167868" "computed mass accuracy=1.1267779431911953" "computed mass error=-2.3216645598722607E-4" "SPLASH=splash10-0a6r-0790000000-8054298cfce59a49a6c7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=87.06841391" "pubchem=5324282" "SMILES=CC(C)/C=N/O" "InChI=InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+" "computed SMILES=ON=CC(C)C" "dataset=IROA_retest_pos_Mix58.mzML" "standard=616: 2-METHYLPROPANAL OXIME" "retention time=2.2803483" "curatr spec id=spec195701" "scan number=1263" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.031624774318499" "computed normalized entropy=0.3909065417949435" "computed mass accuracy=5.3841606490898615" "computed mass error=4.742162170003894E-4" "SPLASH=splash10-0a4r-9000000000-50d557535ea7ae354f21" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=112.0524295" "pubchem=643460" "SMILES=C/C=C/C=C/C(=O)O" "InChI=InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+" "computed SMILES=O=C(O)C=CC=CC" "dataset=IROA_PLATE_neg_5_A.mzML" "standard=607: SORBATE" "retention time=4.7164901" "curatr spec id=spec68376" "scan number=2070" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3585517954348127" "computed normalized entropy=0.514786768816755" "computed mass accuracy=12.570215026150025" "computed mass error=-0.001395843910998451" "SPLASH=splash10-014i-9400000000-6fe3e25e4aacebc67541" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=138.03169405" "pubchem=135" "SMILES=C1=CC(=CC=C1C(=O)O)O" "InChI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" "computed SMILES=O=C(O)C1=CC=C(O)C=C1" "dataset=IROA_PLATE_neg_5_A.mzML" "standard=610: 4-HYDROXYBENZOATE" "retention time=7.3456779" "curatr spec id=spec68623" "scan number=3188" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6149899790985707" "computed normalized entropy=0.2670867543483054" "computed mass accuracy=9.285993923856052" "computed mass error=-0.0012723960979883486" "SPLASH=splash10-0006-9100000000-a96b750c82b436b9e507" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.08406397" "pubchem=5610" "SMILES=C1=CC(=CC=C1CCN)O" "InChI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" "computed SMILES=OC1=CC=C(C=C1)CCN" "dataset=IROA_PLATE_neg_5_A.mzML" "standard=611: TYRAMINE" "retention time=1.1517668" "curatr spec id=spec68023" "scan number=519" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9257074299078725" "computed normalized entropy=0.5779079357306977" "computed mass accuracy=8.847653498290342" "computed mass error=-0.0012039496170075381" "SPLASH=splash10-000i-0900000000-f7974c42c01e121785c4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.08406397" "pubchem=5610" "SMILES=C1=CC(=CC=C1CCN)O" "InChI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" "computed SMILES=OC1=CC=C(C=C1)CCN" "dataset=IROA_PLATE_pos_5_A.mzML" "standard=611: TYRAMINE" "retention time=1.1897823" "curatr spec id=spec137687" "scan number=399" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5197944545349565" "computed normalized entropy=0.17073103094738198" "computed mass accuracy=2.1216453156266053" "computed mass error=-2.929802229800771E-4" "SPLASH=splash10-00di-0900000000-bec15466769e04f02faf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.08406397" "pubchem=5610" "SMILES=C1=CC(=CC=C1CCN)O" "InChI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" "computed SMILES=OC1=CC=C(C=C1)CCN" "dataset=IROA_PLATE_pos_5_A.mzML" "standard=611: TYRAMINE" "retention time=1.1897823" "curatr spec id=spec137688" "scan number=399" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5197944545349565" "computed normalized entropy=0.17073103094738198" "computed mass accuracy=2.1216453156266053" "computed mass error=-2.929802229800771E-4" "SPLASH=splash10-00di-0900000000-bec15466769e04f02faf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=362.20932406" "pubchem=657311" "SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O" "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" "computed SMILES=O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1" "dataset=IROA_PLATE_neg_5_A.mzML" "standard=612: CORTISOL" "retention time=1.0623279" "curatr spec id=spec68013" "scan number=478" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.714579349306114" "computed normalized entropy=0.6433402991481958" "computed mass accuracy=1.6578602017126964" "computed mass error=5.988234930214276E-4" "SPLASH=splash10-001j-0259000000-d25a6c45ce311a2b4b40" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=88.0524295" "pubchem=6590" "SMILES=CC(C)C(=O)O" "InChI=InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" "computed SMILES=O=C(O)C(C)C" "dataset=IROA_PLATE_neg_5_B.mzML" "standard=627: 2-METHYLPROPANOATE" "retention time=3.3654582" "curatr spec id=spec69540" "scan number=1508" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.23750220842381817" "computed normalized entropy=0.13255250635072208" "computed mass accuracy=17.417625690298827" "computed mass error=-0.0015160934949989269" "SPLASH=splash10-000i-9000000000-4103671961f19d87ed5f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=124.0524295" "pubchem=102" "SMILES=C1=CC(=CC(=C1)O)CO" "InChI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" "computed SMILES=OC1=CC=CC(=C1)CO" "dataset=IROA_PLATE_neg_5_B.mzML" "standard=628: 3-HYDROXYBENZYL ALCOHOL" "retention time=1.0118251" "curatr spec id=spec69205" "scan number=467" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.362693985765204" "computed normalized entropy=0.4287825375242341" "computed mass accuracy=11.04484062401098" "computed mass error=-0.00135899909999182" "SPLASH=splash10-00di-3900000000-566d4d0b12d82c2233e2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=93.05784922" "pubchem=6115" "SMILES=C1=CC=C(C=C1)N" "InChI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" "computed SMILES=NC=1C=CC=CC1" "dataset=IROA_retest_pos_Mix63.mzML" "standard=629: ANILINE" "retention time=1.9554948" "curatr spec id=spec197538" "scan number=1082" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9818748793303396" "computed normalized entropy=0.3334675591097849" "computed mass accuracy=3.4923447340286793" "computed mass error=3.28508991998433E-4" "SPLASH=splash10-0006-9000000000-6dac999452f217abc31f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=93.05784922" "pubchem=6115" "SMILES=C1=CC=C(C=C1)N" "InChI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" "computed SMILES=NC=1C=CC=CC1" "dataset=IROA_retest_pos_Mix63.mzML" "standard=629: ANILINE" "retention time=1.9660823" "curatr spec id=spec197539" "scan number=1088" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9627272024656115" "computed normalized entropy=0.3330807533098644" "computed mass accuracy=3.9952742167408473" "computed mass error=3.7581747099579843E-4" "SPLASH=splash10-0006-9000000000-bbda8946777bf548f919" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=93.05784922" "pubchem=6115" "SMILES=C1=CC=C(C=C1)N" "InChI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" "computed SMILES=NC=1C=CC=CC1" "dataset=IROA_retest_pos_Mix63.mzML" "standard=629: ANILINE" "retention time=1.9766697" "curatr spec id=spec197540" "scan number=1094" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9836218238338034" "computed normalized entropy=0.33406086211787045" "computed mass accuracy=3.7936216573820185" "computed mass error=3.5684885000364375E-4" "SPLASH=splash10-0006-9000000000-bc3544505c329933191b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=232.12117775" "pubchem=896" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC" "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)" "computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "dataset=IROA_PLATE_neg_5_B.mzML" "standard=619: MELATONIN" "retention time=1.010646" "curatr spec id=spec69204" "scan number=466" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3245746692423002" "computed normalized entropy=0.3975070153100103" "computed mass accuracy=1.448044925379666" "computed mass error=-3.3466282800986846E-4" "SPLASH=splash10-014i-0190000000-b9c014b650907c8dfea0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=232.12117775" "pubchem=896" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC" "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)" "computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "dataset=IROA_PLATE_pos_5_B.mzML" "standard=619: MELATONIN" "retention time=1.0028236" "curatr spec id=spec138132" "scan number=334" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6420385594564684" "computed normalized entropy=0.16497127572107087" "computed mass accuracy=2.6227571830335323" "computed mass error=-6.114377229948786E-4" "SPLASH=splash10-00di-0900000000-d515a05f4d485ede400e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=232.12117775" "pubchem=896" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC" "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)" "computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "dataset=IROA_PLATE_pos_5_B.mzML" "standard=619: MELATONIN" "retention time=1.0475527" "curatr spec id=spec138137" "scan number=350" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5709692074075456" "computed normalized entropy=0.558278869960137" "computed mass accuracy=2.307545569273739" "computed mass error=-5.886775049930293E-4" "SPLASH=splash10-0a4i-0290000000-e7105d2b6ae328e97f1e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=232.12117775" "pubchem=896" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC" "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)" "computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "dataset=IROA_PLATE_pos_5_B.mzML" "standard=619: MELATONIN" "retention time=1.0498113" "curatr spec id=spec138138" "scan number=351" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.0173932392269913" "computed normalized entropy=0.7228350040705324" "computed mass accuracy=2.4255657929180554" "computed mass error=-6.067659410007309E-4" "SPLASH=splash10-006x-1930000000-b4a39332da1982c3788d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=232.12117775" "pubchem=896" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC" "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)" "computed SMILES=OC(=NCCC1=CNC=2C=CC(OC)=CC21)C" "dataset=IROA_PLATE_pos_5_B.mzML" "standard=619: MELATONIN" "retention time=1.1851123" "curatr spec id=spec138151" "scan number=398" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7111043104139869" "computed normalized entropy=0.19410190931691568" "computed mass accuracy=2.0805888099371193" "computed mass error=-4.850434429783945E-4" "SPLASH=splash10-00di-0900000000-741f52d48abe012d5d76" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=116.01095861" "pubchem=444266" "SMILES=C(=C\C(=O)O)\C(=O)O" "InChI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" "computed SMILES=O=C(O)C=CC(=O)O" "dataset=IROA_PLATE_neg_5_B.mzML" "standard=620: MALEIC ACID" "retention time=8.3028608" "curatr spec id=spec70217" "scan number=3602" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.44270964477565844" "computed normalized entropy=0.22750775260131204" "computed mass accuracy=12.427152660226907" "computed mass error=-0.0014291505599857146" "SPLASH=splash10-00di-9000000000-b3c67413a5fc2a35da0b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=72.05751488" "pubchem=261" "SMILES=CCCC=O" "InChI=InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" "computed SMILES=O=CCCC" "dataset=IROA_retest_pos_Mix62.mzML" "standard=625: BUTANAL" "retention time=1.8620014" "curatr spec id=spec196855" "scan number=1030" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.065191085577596" "computed normalized entropy=0.42866442716005954" "computed mass accuracy=8.177210092447542" "computed mass error=5.974710309999409E-4" "SPLASH=splash10-00di-9000000000-233b8dd0547c1b93bad9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=72.05751488" "pubchem=261" "SMILES=CCCC=O" "InChI=InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" "computed SMILES=O=CCCC" "dataset=IROA_retest_pos_Mix62.mzML" "standard=625: BUTANAL" "retention time=1.8820366" "curatr spec id=spec196860" "scan number=1041" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0904409350650688" "computed normalized entropy=0.4251315652267886" "computed mass accuracy=8.1520098158155" "computed mass error=5.956297479912109E-4" "SPLASH=splash10-00di-9000000000-d52c58488e87f9ad9595" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=189.04259308" "pubchem=3845" "SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O" "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)" "computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "dataset=IROA_PLATE_neg_5_B.mzML" "standard=626: 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID" "retention time=5.3783519" "curatr spec id=spec69828" "scan number=2378" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.40258944118144246" "computed normalized entropy=0.14520344757668152" "computed mass accuracy=4.164612916502853" "computed mass error=-7.830910490156384E-4" "SPLASH=splash10-0006-0900000000-73a9f57bf607139b72d4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=189.04259308" "pubchem=3845" "SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O" "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)" "computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "dataset=IROA_PLATE_pos_5_B.mzML" "standard=626: 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID" "retention time=5.4553938" "curatr spec id=spec139147" "scan number=1816" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5920039400198174" "computed normalized entropy=0.37729613292728253" "computed mass accuracy=1.7055815055171315" "computed mass error=-3.2414498897992416E-4" "SPLASH=splash10-01ox-0900000000-a459bf213a7f98d58aee" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=189.04259308" "pubchem=3845" "SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O" "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)" "computed SMILES=O=C(O)C1=CC(=O)C=2C=CC=CC2N1" "dataset=IROA_PLATE_pos_5_B.mzML" "standard=626: 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID" "retention time=5.6450528" "curatr spec id=spec139215" "scan number=1880" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.206823797102422" "computed normalized entropy=0.31702936636634615" "computed mass accuracy=2.009215502475775" "computed mass error=-3.8185037598736926E-4" "SPLASH=splash10-01ox-0900000000-1be7c674cc0d4f9125b4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=160.07355886" "pubchem=385" "SMILES=C(CCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" "computed SMILES=O=C(O)CCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_66.mzML" "standard=639: 6-CARBOXYHEXANOATE" "retention time=1.5472338" "curatr spec id=spec285229" "scan number=784" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.155406280407352" "computed normalized entropy=0.41672472773891245" "computed mass accuracy=7.680817367823713" "computed mass error=-0.0012217496840207787" "SPLASH=splash10-052b-9600000000-696259af881c82e75283" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=160.07355886" "pubchem=385" "SMILES=C(CCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" "computed SMILES=O=C(O)CCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_66.mzML" "standard=639: 6-CARBOXYHEXANOATE" "retention time=1.5621879" "curatr spec id=spec285231" "scan number=791" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1634622725163202" "computed normalized entropy=0.41065113397024683" "computed mass accuracy=6.901001875127227" "computed mass error=-0.0010977091410211415" "SPLASH=splash10-052b-9600000000-947e65967508f6ae6053" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=160.07355886" "pubchem=385" "SMILES=C(CCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" "computed SMILES=O=C(O)CCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_66.mzML" "standard=639: 6-CARBOXYHEXANOATE" "retention time=1.703739" "curatr spec id=spec285248" "scan number=866" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.174977587870604" "computed normalized entropy=0.4338832372429335" "computed mass accuracy=6.983343975688888" "computed mass error=-0.0011108068110274871" "SPLASH=splash10-052b-9700000000-81f0001824b6a4369cab" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=207.08954328" "pubchem=74839" "SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "dataset=IROA_PLATE_pos_5_C.mzML" "standard=640: N-ACETYL-L-PHENYLALANINE" "retention time=4.6278382" "curatr spec id=spec139828" "scan number=1542" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9193847449400017" "computed normalized entropy=0.4834366809121538" "computed mass accuracy=1.959818303280133" "computed mass error=-4.0783115599651865E-4" "SPLASH=splash10-00dj-0920000000-fea8646ea6d714e22ed7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=207.08954328" "pubchem=74839" "SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "dataset=IROA_PLATE_pos_5_C.mzML" "standard=640: N-ACETYL-L-PHENYLALANINE" "retention time=4.7326542" "curatr spec id=spec139858" "scan number=1577" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.1506323785352417" "computed normalized entropy=0.7441079658989174" "computed mass accuracy=1.5822817586731737" "computed mass error=-3.6404885099727835E-4" "SPLASH=splash10-01u0-2960000000-71046374ea9c0c3bd403" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=207.08954328" "pubchem=74839" "SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "dataset=IROA_retest_neg_Mix_67.mzML" "standard=640: N-ACETYL-L-PHENYLALANINE" "retention time=1.472178" "curatr spec id=spec285462" "scan number=751" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6624872242334576" "computed normalized entropy=0.5302153694902634" "computed mass accuracy=3.202482490422798" "computed mass error=-6.599727389868804E-4" "SPLASH=splash10-03di-4910000000-4e337cd30151e2c9f12b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=207.08954328" "pubchem=74839" "SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "dataset=IROA_retest_neg_Mix_67.mzML" "standard=640: N-ACETYL-L-PHENYLALANINE" "retention time=1.4992386" "curatr spec id=spec285466" "scan number=763" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6728581986431812" "computed normalized entropy=0.5584137853075181" "computed mass accuracy=3.7925876086683186" "computed mass error=-7.815820890186842E-4" "SPLASH=splash10-03di-5910000000-51389d9cea0feaf94281" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=207.08954328" "pubchem=74839" "SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "dataset=IROA_retest_neg_Mix_67.mzML" "standard=640: N-ACETYL-L-PHENYLALANINE" "retention time=1.5059757" "curatr spec id=spec285467" "scan number=766" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6769351985708212" "computed normalized entropy=0.5918845476599406" "computed mass accuracy=3.6643186388970603" "computed mass error=-7.551483260215264E-4" "SPLASH=splash10-08fr-5910000000-d715ad15614f27984f3a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=207.08954328" "pubchem=74839" "SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC=1C=CC=CC1" "dataset=IROA_retest_neg_Mix_67.mzML" "standard=640: N-ACETYL-L-PHENYLALANINE" "retention time=1.6150084" "curatr spec id=spec285482" "scan number=814" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6368885724605442" "computed normalized entropy=0.5903827564941605" "computed mass accuracy=3.419206841912097" "computed mass error=-7.046354889723716E-4" "SPLASH=splash10-03di-4910000000-b86bc9282dbe1a39e334" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.04734412" "pubchem=439616" "SMILES=C1=CC=C(C=C1)[C@@H](C(=O)O)O" "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" "computed SMILES=O=C(O)C(O)C=1C=CC=CC1" "dataset=IROA_PLATE_neg_5_C.mzML" "standard=632: MANDELIC ACID" "retention time=2.1249663" "curatr spec id=spec71168" "scan number=958" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.21104758145078" "computed normalized entropy=0.4367930850099033" "computed mass accuracy=9.892074018729025" "computed mass error=-0.0014940847540003688" "SPLASH=splash10-000i-0900000000-97bab38a5553daeea81d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=160.10004838" "pubchem=1150" "SMILES=C1=CC=C2C(=C1)C(=CN2)CCN" "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" "computed SMILES=NCCC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_C.mzML" "standard=633: TRYPTAMINE" "retention time=1.0023086" "curatr spec id=spec138818" "scan number=334" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2566405365663934" "computed normalized entropy=0.07701824296279448" "computed mass accuracy=1.9481746385565073" "computed mass error=-3.138645919875671E-4" "SPLASH=splash10-0006-0900000000-e5fee676e0bb81e8a172" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=160.10004838" "pubchem=1150" "SMILES=C1=CC=C2C(=C1)C(=CN2)CCN" "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" "computed SMILES=NCCC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_C.mzML" "standard=633: TRYPTAMINE" "retention time=1.1861304" "curatr spec id=spec138875" "scan number=398" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3484637617152203" "computed normalized entropy=0.11834640289060061" "computed mass accuracy=2.0016192353340347" "computed mass error=-3.2247487396830365E-4" "SPLASH=splash10-0006-0900000000-68392c14e2adb65ffb13" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=122.03677943" "pubchem=243" "SMILES=C1=CC=C(C=C1)C(=O)O" "InChI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" "computed SMILES=O=C(O)C=1C=CC=CC1" "dataset=IROA_PLATE_neg_5_C.mzML" "standard=634: BENZOATE" "retention time=4.8459843" "curatr spec id=spec71444" "scan number=2156" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4855678517325309" "computed normalized entropy=0.2108794385970545" "computed mass accuracy=11.654391372481266" "computed mass error=-0.0014105087619924461" "SPLASH=splash10-00di-0900000000-86f1e528fed5f54f1c94" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.10586204" "pubchem=439356" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N" "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" "computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=642: L-TRYPTOPHANAMIDE" "retention time=1.0183465" "curatr spec id=spec73108" "scan number=472" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6787311490755408" "computed normalized entropy=0.5152490509366461" "computed mass accuracy=3.1817687080152166" "computed mass error=-6.430289110141985E-4" "SPLASH=splash10-0udi-2590000000-109bdb50b9bff2a5c8c4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.10586204" "pubchem=439356" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N" "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" "computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=642: L-TRYPTOPHANAMIDE" "retention time=1.0899472" "curatr spec id=spec138850" "scan number=364" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7968988207922822" "computed normalized entropy=0.47204048838611395" "computed mass accuracy=1.8343230101748276" "computed mass error=-3.7440873899186045E-4" "SPLASH=splash10-0a4r-0900000000-3ca9c299767b3dede653" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.10586204" "pubchem=439356" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N" "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" "computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=642: L-TRYPTOPHANAMIDE" "retention time=1.1069681" "curatr spec id=spec138854" "scan number=370" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.262022823423355" "computed normalized entropy=0.494462455454044" "computed mass accuracy=3.0264648296755037" "computed mass error=-6.842667369824085E-4" "SPLASH=splash10-004i-0290000000-3d6a6f49945973b0e2d0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.10586204" "pubchem=439356" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N" "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" "computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=642: L-TRYPTOPHANAMIDE" "retention time=1.2788191" "curatr spec id=spec138897" "scan number=429" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6809258621717276" "computed normalized entropy=0.44157470400617227" "computed mass accuracy=1.8735355358593926" "computed mass error=-3.8241250098280943E-4" "SPLASH=splash10-0a4r-0900000000-bd080bb9b0c61bbbd79c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.10586204" "pubchem=439356" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N" "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" "computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=642: L-TRYPTOPHANAMIDE" "retention time=1.4585304" "curatr spec id=spec138948" "scan number=489" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8302429281938455" "computed normalized entropy=0.44521991884611223" "computed mass accuracy=2.07699173885952" "computed mass error=-4.2394042097271267E-4" "SPLASH=splash10-0a4r-0900000000-5c6b8849b78daf370aad" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.10586204" "pubchem=439356" "SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N" "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" "computed SMILES=N=C(O)C(N)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=642: L-TRYPTOPHANAMIDE" "retention time=1.6398144" "curatr spec id=spec139006" "scan number=549" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.046212159028576" "computed normalized entropy=0.49775600678520576" "computed mass accuracy=1.6401253406734926" "computed mass error=-3.347705809915169E-4" "SPLASH=splash10-0a4r-0900000000-95a8af3d4403a4ce9e03" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.08406397" "pubchem=1000" "SMILES=C1=CC=C(C=C1)C(CN)O" "InChI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" "computed SMILES=OC(C=1C=CC=CC1)CN" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=651: PHENYLETHANOLAMINE" "retention time=1.0283562" "curatr spec id=spec138837" "scan number=342" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.284827105696146" "computed normalized entropy=0.4868507748118749" "computed mass accuracy=2.3065377938804614" "computed mass error=-3.185121599926788E-4" "SPLASH=splash10-00dr-0900000000-6a4e7581503114e10f8a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=166.03131736" "pubchem=5778" "SMILES=CSC1=NC=NC2=C1NC=N2" "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)" "computed SMILES=N=1C=NC=2NC=NC2C1SC" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=652: THIOPURINE S-METHYLETHER" "retention time=2.2610454" "curatr spec id=spec73243" "scan number=1022" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7517898106057911" "computed normalized entropy=0.27761295204195374" "computed mass accuracy=6.691865039377854" "computed mass error=-0.0011043112220079365" "SPLASH=splash10-014i-0900000000-c6c9cff11ef12bb5b336" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=166.03131736" "pubchem=5778" "SMILES=CSC1=NC=NC2=C1NC=N2" "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)" "computed SMILES=N=1C=NC=2NC=NC2C1SC" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=652: THIOPURINE S-METHYLETHER" "retention time=5.3751089" "curatr spec id=spec73452" "scan number=2385" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1935577025737993" "computed normalized entropy=0.598750045571411" "computed mass accuracy=14.241157974166267" "computed mass error=-0.002350099972005637" "SPLASH=splash10-0gi1-3900000000-d776e5442ee01e102153" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=166.03131736" "pubchem=5778" "SMILES=CSC1=NC=NC2=C1NC=N2" "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)" "computed SMILES=N=1C=NC=2NC=NC2C1SC" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=652: THIOPURINE S-METHYLETHER" "retention time=2.0472541" "curatr spec id=spec139120" "scan number=686" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3388740421528877" "computed normalized entropy=0.09609738986905587" "computed mass accuracy=3.027992710280793" "computed mass error=-5.057901109921659E-4" "SPLASH=splash10-014i-0900000000-776fc73917526284d696" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=154.02660867" "pubchem=19" "SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O" "InChI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" "computed SMILES=O=C(O)C=1C=CC=C(O)C1O" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=646: 2,3-DIHYDROXYBENZOATE" "retention time=5.1511748" "curatr spec id=spec73429" "scan number=2288" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9059003142130483" "computed normalized entropy=0.3197430635125067" "computed mass accuracy=7.666355282521355" "computed mass error=-0.0011730915760210792" "SPLASH=splash10-0pb9-0900000000-05a2512ce290001082d3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=161.08406397" "pubchem=10685" "SMILES=C1=CC=C2C(=C1)C(=CN2)CCO" "InChI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" "computed SMILES=OCCC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=648: INDOLE-3-ETHANOL" "retention time=1.0195257" "curatr spec id=spec73109" "scan number=473" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6228565842738472" "computed normalized entropy=0.4870219037631994" "computed mass accuracy=6.743857231730514" "computed mass error=-0.001079527724016316" "SPLASH=splash10-03di-0900000000-b3355e1e715be93d916b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=194.0579088" "pubchem=445858" "SMILES=COC1=C(C=CC(=C1)/C=C/C(=O)O)O" "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+" "computed SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=649: FERULATE" "retention time=6.4284624" "curatr spec id=spec73521" "scan number=2836" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.004072823063253" "computed normalized entropy=0.5396617561381573" "computed mass accuracy=3.408059733975264" "computed mass error=-6.579258460135406E-4" "SPLASH=splash10-003r-0900000000-8300706f198c9b5764be" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=465.3090381" "pubchem=10140" "SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" "InChI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" "computed SMILES=O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "dataset=IROA_PLATE_neg_5_D.mzML" "standard=650: GLYCOCHOLATE" "retention time=4.9131451" "curatr spec id=spec73411" "scan number=2184" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4673080850915883" "computed normalized entropy=0.4558448865145857" "computed mass accuracy=0.24073080300155214" "computed mass error=1.1177176293131197E-4" "SPLASH=splash10-014i-3000900000-1976d96806db37b56611" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=465.3090381" "pubchem=10140" "SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" "InChI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" "computed SMILES=O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=650: GLYCOCHOLATE" "retention time=5.1747529" "curatr spec id=spec139950" "scan number=1721" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=4.274102807325314" "computed normalized entropy=0.7847088111057108" "computed mass accuracy=2.1684585294504095" "computed mass error=-0.0010111853960097505" "SPLASH=splash10-092i-2895200000-256d3a513e290e0fc5a4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=465.3090381" "pubchem=10140" "SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" "InChI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" "computed SMILES=O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=650: GLYCOCHOLATE" "retention time=5.2303523" "curatr spec id=spec139970" "scan number=1740" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=4.617483110845837" "computed normalized entropy=0.8134020377985764" "computed mass accuracy=2.4844199252592727" "computed mass error=-0.0011585226639567736" "SPLASH=splash10-03g0-2794200000-90bdcea3162866982639" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=465.3090381" "pubchem=10140" "SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" "InChI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" "computed SMILES=O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C" "dataset=IROA_PLATE_pos_5_D.mzML" "standard=650: GLYCOCHOLATE" "retention time=5.2657399" "curatr spec id=spec139981" "scan number=1752" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.006761091307742" "computed normalized entropy=0.2458906611321809" "computed mass accuracy=3.053682061604931" "computed mass error=-0.001491103071998623" "SPLASH=splash10-000i-0000900000-4cd483ddcc7038d7fcbb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.1412445" "pubchem=74300" "SMILES=C(CCCCC(=O)O)CCCCO" "InChI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)" "computed SMILES=O=C(O)CCCCCCCCCO" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=663: 10-HYDROXYDECANOATE" "retention time=4.1042318" "curatr spec id=spec74457" "scan number=1811" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.015388221423039" "computed normalized entropy=0.5668610179839182" "computed mass accuracy=3.733503221771158" "computed mass error=6.389444440344505E-4" "SPLASH=splash10-0fk9-0900000000-e09259158a25e054b5eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.1412445" "pubchem=74300" "SMILES=C(CCCCC(=O)O)CCCCO" "InChI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)" "computed SMILES=O=C(O)CCCCCCCCCO" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=663: 10-HYDROXYDECANOATE" "retention time=4.6695427" "curatr spec id=spec74533" "scan number=2054" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5357504060453495" "computed normalized entropy=0.17332353538634654" "computed mass accuracy=4.804873660741596" "computed mass error=-8.99150755969913E-4" "SPLASH=splash10-000i-0900000000-48878e024694bea7a675" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.37435475" "pubchem=16219892" "SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC" "dataset=IROA_retest_pos_Mix72.mzML" "standard=664: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" "retention time=2.3622305" "curatr spec id=spec248249" "scan number=1310" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8334243519245461" "computed normalized entropy=0.24503851391219583" "computed mass accuracy=1.8713895538002019" "computed mass error=-0.0010599186830404506" "SPLASH=splash10-001i-1900000000-733b566b30825f8e3cdd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.37435475" "pubchem=16219892" "SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC" "dataset=IROA_retest_pos_Mix72.mzML" "standard=664: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" "retention time=2.3730846" "curatr spec id=spec248250" "scan number=1316" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.814587667507392" "computed normalized entropy=0.2597956211716382" "computed mass accuracy=1.5050344931175483" "computed mass error=-8.524226070676377E-4" "SPLASH=splash10-001i-1900000000-f0d90d27c3056a86ef8c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.37435475" "pubchem=16219892" "SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC" "dataset=IROA_retest_pos_Mix72.mzML" "standard=664: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" "retention time=2.5558248" "curatr spec id=spec248278" "scan number=1414" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7807290425535891" "computed normalized entropy=0.24566262380398757" "computed mass accuracy=1.8263997909662726" "computed mass error=-0.0010344374020405667" "SPLASH=splash10-001i-1900000000-6b8af581295ea2d4eb36" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=565.37435475" "pubchem=16219892" "SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" "InChI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC" "dataset=IROA_retest_pos_Mix72.mzML" "standard=664: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" "retention time=2.6006203" "curatr spec id=spec248285" "scan number=1439" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7846563425725034" "computed normalized entropy=0.2244114530796005" "computed mass accuracy=2.24830895051139" "computed mass error=-0.0012733980260009048" "SPLASH=splash10-001i-1900000000-77637d6240fd7fb8e6aa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=95.03711378" "pubchem=8871" "SMILES=C1=CC(=O)NC=C1" "InChI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" "computed SMILES=OC1=NC=CC=C1" "dataset=IROA_PLATE_pos_5_E.mzML" "standard=665: 2-HYDROXYPYRIDINE" "retention time=1.193827" "curatr spec id=spec142981" "scan number=398" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.18656416717210522" "computed normalized entropy=0.06454677211069243" "computed mass accuracy=2.2644952087129817" "computed mass error=2.1749255299141623E-4" "SPLASH=splash10-0002-9000000000-c9d29847d9b52cfc5104" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=95.03711378" "pubchem=8871" "SMILES=C1=CC(=O)NC=C1" "InChI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" "computed SMILES=OC1=NC=CC=C1" "dataset=IROA_PLATE_pos_5_E.mzML" "standard=665: 2-HYDROXYPYRIDINE" "retention time=1.2112703" "curatr spec id=spec142986" "scan number=404" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4984983525508063" "computed normalized entropy=0.1693016415276262" "computed mass accuracy=1.967391959901699" "computed mass error=1.8895733199997267E-4" "SPLASH=splash10-0002-9000000000-a86b3bb6f97c2e4fa0e9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.04259308" "pubchem=127115" "SMILES=C1=C(C=C(C=C1N)O)C(=O)O" "InChI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)" "computed SMILES=O=C(O)C=1C=C(O)C=C(N)C1" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=656: 3-AMINO-5-HYDROXYBENZOIC ACID" "retention time=7.5173727" "curatr spec id=spec74810" "scan number=3281" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5054384592906185" "computed normalized entropy=0.47369822528330086" "computed mass accuracy=7.798746538257396" "computed mass error=-0.0011856756560177928" "SPLASH=splash10-0a4i-0900000000-458123cb29aa7a756069" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.04259308" "pubchem=127115" "SMILES=C1=C(C=C(C=C1N)O)C(=O)O" "InChI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)" "computed SMILES=O=C(O)C=1C=C(O)C=C(N)C1" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=656: 3-AMINO-5-HYDROXYBENZOIC ACID" "retention time=7.5719787" "curatr spec id=spec74823" "scan number=3306" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.885767069999608" "computed normalized entropy=0.5659217686793349" "computed mass accuracy=7.518995679595997" "computed mass error=-0.0011431442970035732" "SPLASH=splash10-0pb9-0900000000-621a0ba4e6b6a9d865bd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=110.03677943" "pubchem=289" "SMILES=C1=CC=C(C(=C1)O)O" "InChI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" "computed SMILES=OC=1C=CC=CC1O" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=657: CATECHOL" "retention time=1.1720089" "curatr spec id=spec74105" "scan number=524" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5102172495308651" "computed normalized entropy=0.18840760386317815" "computed mass accuracy=13.285528452687245" "computed mass error=-0.0014484953260023303" "SPLASH=splash10-0a4i-0900000000-70c8f6f1ad27b245092d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=110.03677943" "pubchem=289" "SMILES=C1=CC=C(C(=C1)O)O" "InChI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" "computed SMILES=OC=1C=CC=CC1O" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=657: CATECHOL" "retention time=2.0723342" "curatr spec id=spec74202" "scan number=916" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7766651597513746" "computed normalized entropy=0.2687077043392824" "computed mass accuracy=13.459125869873032" "computed mass error=-0.001467422060002832" "SPLASH=splash10-0a4i-0900000000-51029427a57cbde423d5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=154.02660867" "pubchem=72" "SMILES=C1=CC(=C(C=C1C(=O)O)O)O" "InChI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" "computed SMILES=O=C(O)C1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_neg_5_E.mzML" "standard=658: 3,4-DIHYDROXYBENZOATE" "retention time=8.2022435" "curatr spec id=spec74856" "scan number=3578" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8193793062989383" "computed normalized entropy=0.3194524304798971" "computed mass accuracy=7.374484268875028" "computed mass error=-0.0011284303400316276" "SPLASH=splash10-0a4i-0900000000-9c92a33897dd9b7a8397" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=84.05751488" "pubchem=8452" "SMILES=C1CCC(=O)C1" "InChI=InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2" "computed SMILES=O=C1CCCC1" "dataset=IROA_PLATE_pos_5_E.mzML" "standard=659: CYCLOPENTANONE" "retention time=1.0577839" "curatr spec id=spec142954" "scan number=351" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3643001818008191" "computed normalized entropy=0.4051619610167424" "computed mass accuracy=0.9335871192419807" "computed mass error=9.531124700856708E-5" "SPLASH=splash10-0udi-6900000000-76dd67e9fbd35ee68416" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.04225874" "pubchem=547" "SMILES=C1=CC(=C(C=C1CC(=O)O)O)O" "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)" "computed SMILES=O=C(O)CC1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=666: 3,4-DIHYDROXYPHENYLACETATE" "retention time=1.9444472" "curatr spec id=spec75335" "scan number=866" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3596381499024945" "computed normalized entropy=0.3923086432535548" "computed mass accuracy=6.758138159828548" "computed mass error=-0.001128837862012233" "SPLASH=splash10-014i-0900000000-d06677c1c26aea002300" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=168.04225874" "pubchem=547" "SMILES=C1=CC(=C(C=C1CC(=O)O)O)O" "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)" "computed SMILES=O=C(O)CC1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=666: 3,4-DIHYDROXYPHENYLACETATE" "retention time=7.6202718" "curatr spec id=spec75984" "scan number=3332" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9258417398634473" "computed normalized entropy=0.34188499884035317" "computed mass accuracy=6.499896208430001" "computed mass error=-0.001085702994004123" "SPLASH=splash10-00di-1900000000-03b1203639ba46923592" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=404.21988874" "pubchem=5744" "SMILES=CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O" "InChI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" "computed SMILES=O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C" "dataset=IROA_retest_pos_Mix75.mzML" "standard=676: CORTISOL 21-ACETATE" "retention time=2.3307749" "curatr spec id=spec249416" "scan number=1292" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=4.3798131993920375" "computed normalized entropy=0.8461527246458123" "computed mass accuracy=1.8708851361934118" "computed mass error=-7.581320609233444E-4" "SPLASH=splash10-05vy-1961000000-7e283a76a0577537099d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.333333333333334"
"monoisotopic mass=404.21988874" "pubchem=5744" "SMILES=CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O" "InChI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" "computed SMILES=O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C" "dataset=IROA_retest_pos_Mix75.mzML" "standard=676: CORTISOL 21-ACETATE" "retention time=2.3522456" "curatr spec id=spec249419" "scan number=1304" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=4.364584039959492" "computed normalized entropy=0.8450658095022405" "computed mass accuracy=1.900141814298494" "computed mass error=-7.699876169340314E-4" "SPLASH=splash10-062m-1961000000-75e259161b6c73e92b71" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.333333333333334"
"monoisotopic mass=404.21988874" "pubchem=5744" "SMILES=CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O" "InChI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" "computed SMILES=O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C" "dataset=IROA_retest_pos_Mix75.mzML" "standard=676: CORTISOL 21-ACETATE" "retention time=2.5279358" "curatr spec id=spec249447" "scan number=1397" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=4.31852117602688" "computed normalized entropy=0.8714027196334707" "computed mass accuracy=1.688770105143745" "computed mass error=-6.843343659284074E-4" "SPLASH=splash10-05vx-1961000000-dcfc396fdd83dc3603cb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.333333333333334"
"monoisotopic mass=174.07931294" "pubchem=397" "SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N" "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)" "computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=677: INDOLE-3-ACETAMIDE" "retention time=0.98851153" "curatr spec id=spec75212" "scan number=443" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0258308384444907" "computed normalized entropy=0.34839602576342055" "computed mass accuracy=5.786538026737278" "computed mass error=-0.0010014821280037722" "SPLASH=splash10-00e9-0900000000-995128a72be54ae85f1c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.07931294" "pubchem=397" "SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N" "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)" "computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=677: INDOLE-3-ACETAMIDE" "retention time=0.98051485" "curatr spec id=spec143466" "scan number=323" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5251298715880685" "computed normalized entropy=0.14542836040366347" "computed mass accuracy=1.618481845665458" "computed mass error=-2.833740069831947E-4" "SPLASH=splash10-001i-0900000000-644c0cc7ca74b5965d36" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.07931294" "pubchem=397" "SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N" "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)" "computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=677: INDOLE-3-ACETAMIDE" "retention time=0.98051485" "curatr spec id=spec143467" "scan number=323" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.5251298715880685" "computed normalized entropy=0.14542836040366347" "computed mass accuracy=1.618481845665458" "computed mass error=-2.833740069831947E-4" "SPLASH=splash10-001i-0900000000-644c0cc7ca74b5965d36" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.07931294" "pubchem=397" "SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N" "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)" "computed SMILES=N=C(O)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=677: INDOLE-3-ACETAMIDE" "retention time=1.1611913" "curatr spec id=spec143510" "scan number=387" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9318877901713476" "computed normalized entropy=0.2580750415034883" "computed mass accuracy=1.976489833146236" "computed mass error=-3.460561789836447E-4" "SPLASH=splash10-001i-0900000000-0cf4482f6f997c21834c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.11709542" "pubchem=92180" "SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)C" "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)" "computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=667: N6-(DELTA2-ISOPENTENYL)-ADENINE" "retention time=1.1624294" "curatr spec id=spec75232" "scan number=524" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2881014995667932" "computed normalized entropy=0.4001712304697357" "computed mass accuracy=3.64806468033114" "computed mass error=-7.373070040159746E-4" "SPLASH=splash10-0f89-0940000000-2036865e5380373560b3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.11709542" "pubchem=92180" "SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)C" "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)" "computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=667: N6-(DELTA2-ISOPENTENYL)-ADENINE" "retention time=0.97825678" "curatr spec id=spec143464" "scan number=322" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1656414562560127" "computed normalized entropy=0.2883073646702303" "computed mass accuracy=1.719004520332116" "computed mass error=-3.508901139923637E-4" "SPLASH=splash10-000i-1910000000-dbef7a1a07ac424fe7c2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.11709542" "pubchem=92180" "SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)C" "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)" "computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=667: N6-(DELTA2-ISOPENTENYL)-ADENINE" "retention time=1.1589325" "curatr spec id=spec143508" "scan number=386" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1201606478931438" "computed normalized entropy=0.33265881717842516" "computed mass accuracy=2.697308578317385" "computed mass error=-5.50584932966558E-4" "SPLASH=splash10-000i-1910000000-2ae45a21b0b515cc175e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.11709542" "pubchem=92180" "SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)C" "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)" "computed SMILES=N=1C=NC=2C1NC=NC2NCC=C(C)C" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=667: N6-(DELTA2-ISOPENTENYL)-ADENINE" "retention time=2.9601776" "curatr spec id=spec143926" "scan number=986" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8993555237823792" "computed normalized entropy=0.4761501930343142" "computed mass accuracy=1.4249261488118357" "computed mass error=-2.908617399839386E-4" "SPLASH=splash10-000i-1920000000-aa906acdd03e5bd39c8f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=182.0579088" "pubchem=8468" "SMILES=COC1=C(C=CC(=C1)C(=O)O)O" "InChI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" "computed SMILES=O=C(O)C1=CC=C(O)C(OC)=C1" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=668: METHYL VANILLATE" "retention time=1.2023416" "curatr spec id=spec75240" "scan number=542" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9894042202121501" "computed normalized entropy=0.32497846228782884" "computed mass accuracy=77407.93406169218" "computed mass error=14.014680384741979" "SPLASH=splash10-014i-0900000000-ddb3c1816fa0bc9bb113" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=153.04259308" "pubchem=86" "SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O" "InChI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)" "computed SMILES=O=C(O)C=1C=CC=C(O)C1N" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=671: 3-HYDROXYANTHRANILATE" "retention time=7.2046599" "curatr spec id=spec75927" "scan number=3152" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1432784418715431" "computed normalized entropy=0.35974168560460557" "computed mass accuracy=7.509174840059278" "computed mass error=-0.0011416512049891026" "SPLASH=splash10-0a4i-0900000000-502e8e09fc8cd24d20c8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=118.02660867" "pubchem=487" "SMILES=CC(C(=O)O)C(=O)O" "InChI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" "computed SMILES=O=C(O)C(C(=O)O)C" "dataset=IROA_PLATE_neg_5_F.mzML" "standard=674: METHYLMALONATE" "retention time=8.1532996" "curatr spec id=spec76039" "scan number=3562" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0018084177132416" "computed normalized entropy=0.4559426596837783" "computed mass accuracy=12.489298600204265" "computed mass error=-0.0014614711349878462" "SPLASH=splash10-00di-9300000000-731ab391c3381a33109d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=118.02660867" "pubchem=487" "SMILES=CC(C(=O)O)C(=O)O" "InChI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" "computed SMILES=O=C(O)C(C(=O)O)C" "dataset=IROA_PLATE_pos_5_F.mzML" "standard=674: METHYLMALONATE" "retention time=1.1124142" "curatr spec id=spec143491" "scan number=370" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2278672169166054" "computed normalized entropy=0.08042712963873577" "computed mass accuracy=8.171344544468525" "computed mass error=0.0011118057510088875" "SPLASH=splash10-000i-0900000000-3c1833a030556607b680" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.05824315" "pubchem=464" "SMILES=C1=CC=C(C=C1)C(=O)NCC(=O)O" "InChI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)" "computed SMILES=O=C(O)CN=C(O)C=1C=CC=CC1" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=678: HIPPURATE" "retention time=4.8045379" "curatr spec id=spec77219" "scan number=2129" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1258664659169038" "computed normalized entropy=0.34977008346167043" "computed mass accuracy=5.00966951637599" "computed mass error=-8.919720339974901E-4" "SPLASH=splash10-003r-0900000000-c8e5c2a5f61933bfc2f4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.05824315" "pubchem=464" "SMILES=C1=CC=C(C=C1)C(=O)NCC(=O)O" "InChI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)" "computed SMILES=O=C(O)CN=C(O)C=1C=CC=CC1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=678: HIPPURATE" "retention time=5.0805101" "curatr spec id=spec145501" "scan number=1690" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8980875430470872" "computed normalized entropy=0.22957113028245016" "computed mass accuracy=1.7807527421296998" "computed mass error=-3.2065159598460014E-4" "SPLASH=splash10-0a4i-0900000000-3ebf706b88f64f2f1c97" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=7124" "SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1N=C2C=CC=CC2=CC1" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=687: 2-QUINOLINECARBOXYLIC ACID" "retention time=5.0203009" "curatr spec id=spec77257" "scan number=2223" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6727404216808277" "computed normalized entropy=0.4667871024009422" "computed mass accuracy=5.864776761494301" "computed mass error=-0.0010089726370097196" "SPLASH=splash10-0udi-0900000000-66e1a27213a344502aa8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=7124" "SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1N=C2C=CC=CC2=CC1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=687: 2-QUINOLINECARBOXYLIC ACID" "retention time=1.2817151" "curatr spec id=spec144407" "scan number=431" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.46744258477502" "computed normalized entropy=0.6076781716591494" "computed mass accuracy=2.2707190488735565" "computed mass error=-4.3389142001615255E-4" "SPLASH=splash10-0229-1900000000-a122d0e32e8af82240bb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=7124" "SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1N=C2C=CC=CC2=CC1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=687: 2-QUINOLINECARBOXYLIC ACID" "retention time=4.4843261" "curatr spec id=spec145337" "scan number=1490" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7993739060734584" "computed normalized entropy=0.4235320515989301" "computed mass accuracy=2.17244319650457" "computed mass error=-4.1511280602435363E-4" "SPLASH=splash10-006x-0900000000-8f21dc84f054c0e3f5d0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=7124" "SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1N=C2C=CC=CC2=CC1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=687: 2-QUINOLINECARBOXYLIC ACID" "retention time=5.3617477" "curatr spec id=spec145562" "scan number=1785" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6267978730355461" "computed normalized entropy=0.3957304278326944" "computed mass accuracy=0.9939484656717313" "computed mass error=-1.730014829774973E-4" "SPLASH=splash10-002b-0900000000-dcffa0c574595f2ae945" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=7124" "SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1N=C2C=CC=CC2=CC1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=687: 2-QUINOLINECARBOXYLIC ACID" "retention time=5.4490247" "curatr spec id=spec145581" "scan number=1814" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8838978790860335" "computed normalized entropy=0.24299022491126893" "computed mass accuracy=1.4078179429057474" "computed mass error=-2.450373429780939E-4" "SPLASH=splash10-006t-0900000000-cd9ef2d9afd247d4a1ba" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=176.094963" "pubchem=5202" "SMILES=C1=CC2=C(C=C1O)C(=CN2)CCN" "InChI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" "computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=688: SEROTONIN" "retention time=1.2747245" "curatr spec id=spec76674" "scan number=574" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6071855962784597" "computed normalized entropy=0.1751967297300284" "computed mass accuracy=6.704971231249145" "computed mass error=-0.0011739500330065766" "SPLASH=splash10-004i-0900000000-323537dfa05f9da79ac7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=176.094963" "pubchem=5202" "SMILES=C1=CC2=C(C=C1O)C(=CN2)CCN" "InChI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" "computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=688: SEROTONIN" "retention time=1.2426695" "curatr spec id=spec144397" "scan number=417" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.43712307562346125" "computed normalized entropy=0.12105594372356202" "computed mass accuracy=2.104608668627478" "computed mass error=-3.727301229901059E-4" "SPLASH=splash10-03di-0900000000-10668410689b98867ca9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=163.04940978" "pubchem=7300" "SMILES=C1=CN=C2C(=N1)C(=O)NC(=N2)N" "InChI=InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" "computed SMILES=SC1=NCCN1" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=689: PTERIN" "retention time=5.3402197" "curatr spec id=spec77317" "scan number=2361" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4563757215930198" "computed normalized entropy=0.4470020162378065" "computed mass accuracy=376590.76948275545" "computed mass error=61.023167875038" "SPLASH=splash10-03di-0900000000-3f148205beac360d5505" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=163.04940978" "pubchem=7300" "SMILES=C1=CN=C2C(=N1)C(=O)NC(=N2)N" "InChI=InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" "computed SMILES=SC1=NCCN1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=689: PTERIN" "retention time=5.5112716" "curatr spec id=spec145599" "scan number=1836" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1911307535468265" "computed normalized entropy=0.29723776349226305" "computed mass accuracy=371969.2071443088" "computed mass error=61.023913770123" "SPLASH=splash10-03di-0900000000-2d2c2ed2bda77e19da61" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.2857142857142865"
"monoisotopic mass=132.04225874" "pubchem=11756" "SMILES=CCC(C(=O)O)C(=O)O" "InChI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)C(C(=O)O)CC" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=679: ETHYLMALONIC ACID" "retention time=8.1057086" "curatr spec id=spec77776" "scan number=3539" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4230902759014991" "computed normalized entropy=0.21742539145854087" "computed mass accuracy=10.356187539544838" "computed mass error=-0.0013570088020173898" "SPLASH=splash10-000i-9000000000-10e5360dadd098e31468" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=524.8933979" "pubchem=92859" "SMILES=C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I" "InChI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=680: 3,5-DIIODO-L-THYRONINE" "retention time=4.111284" "curatr spec id=spec77103" "scan number=1827" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.42580401583185484" "computed normalized entropy=0.1251923861072025" "computed mass accuracy=0.10425033121345903" "computed mass error=5.461530804495851E-5" "SPLASH=splash10-004i-0900000000-0a5d2a65b2378294805a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=524.8933979" "pubchem=92859" "SMILES=C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I" "InChI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1" "computed SMILES=O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=680: 3,5-DIIODO-L-THYRONINE" "retention time=4.0255749" "curatr spec id=spec145196" "scan number=1338" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.387019979520385" "computed normalized entropy=0.700335514902888" "computed mass accuracy=2.1899357619444655" "computed mass error=-0.0011516861840163983" "SPLASH=splash10-0ue9-0139400000-d5a1a95001796de2afb0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=116.01095861" "pubchem=444972" "SMILES=C(=C/C(=O)O)\C(=O)O" "InChI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" "computed SMILES=O=C(O)C=CC(=O)O" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=681: FUMARATE" "retention time=8.3197697" "curatr spec id=spec77804" "scan number=3631" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4148138884688413" "computed normalized entropy=0.522447437603998" "computed mass accuracy=12.208917820047946" "computed mass error=-0.0014040533679917644" "SPLASH=splash10-03k9-7900000000-d3b9326e30dd965cf89d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=122.03677943" "pubchem=126" "SMILES=C1=CC(=CC=C1C=O)O" "InChI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" "computed SMILES=O=CC1=CC=C(O)C=C1" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=683: 4-HYDROXYBENZALDEHYDE" "retention time=1.8288671" "curatr spec id=spec76762" "scan number=816" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.26794176116556134" "computed normalized entropy=0.10782769694323156" "computed mass accuracy=11.37962680663882" "computed mass error=-0.0013772549090020902" "SPLASH=splash10-00di-0900000000-cfe7f0b98348facb7cae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=122.03677943" "pubchem=126" "SMILES=C1=CC(=CC=C1C=O)O" "InChI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" "computed SMILES=O=CC1=CC=C(O)C=C1" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=683: 4-HYDROXYBENZALDEHYDE" "retention time=2.5281668" "curatr spec id=spec76868" "scan number=1127" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.36862660591270424" "computed normalized entropy=0.14834625918207173" "computed mass accuracy=11.556628675902033" "computed mass error=-0.0013986768660032567" "SPLASH=splash10-00di-0900000000-6c03a6869efb5d2a88f7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=166.06299418" "pubchem=873" "SMILES=C1=CC=C(C(=C1)CCC(=O)O)O" "InChI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)" "computed SMILES=O=C(O)CCC=1C=CC=CC1O" "dataset=IROA_PLATE_neg_5_G.mzML" "standard=684: 3-(2-HYDROXYPHENYL)PROPANOATE" "retention time=4.4881795" "curatr spec id=spec77165" "scan number=1991" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4314448230504748" "computed normalized entropy=0.5052372162701745" "computed mass accuracy=6.53939871486326" "computed mass error=-0.0010793580929941982" "SPLASH=splash10-00di-0900000000-155cce6dfa977697ee27" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.09462866" "pubchem=1669" "SMILES=COC1=C(C=CC(=C1)CCN)O" "InChI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3" "computed SMILES=OC1=CC=C(C=C1OC)CCN" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=685: 3-METHOXYTYRAMINE" "retention time=0.99036051" "curatr spec id=spec144334" "scan number=329" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7259656076748311" "computed normalized entropy=0.2178634610985088" "computed mass accuracy=1.647008863752528" "computed mass error=-2.7686487098321777E-4" "SPLASH=splash10-0udi-0900000000-5c0d8480a119ac927ea1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.09462866" "pubchem=1669" "SMILES=COC1=C(C=CC(=C1)CCN)O" "InChI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3" "computed SMILES=OC1=CC=C(C=C1OC)CCN" "dataset=IROA_PLATE_pos_5_G.mzML" "standard=685: 3-METHOXYTYRAMINE" "retention time=1.1733325" "curatr spec id=spec144387" "scan number=393" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.7781407456816546" "computed normalized entropy=0.23108772883931028" "computed mass accuracy=2.1854918519005864" "computed mass error=-3.6738453999873855E-4" "SPLASH=splash10-0udi-0900000000-196bd582cdf75aee64d1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=175.06332853" "pubchem=802" "SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O" "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)" "computed SMILES=O=C(O)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=700: INDOLE-3-ACETATE" "retention time=5.4560487" "curatr spec id=spec79775" "scan number=2439" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3524257356954228" "computed normalized entropy=0.44421605140368575" "computed mass accuracy=5.505417775720747" "computed mass error=-9.582460100148182E-4" "SPLASH=splash10-0059-0900000000-38ab06d0e15f588e6ec8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=100.0524295" "pubchem=10953" "SMILES=C1CCOC(=O)C1" "InChI=InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" "computed SMILES=O=C1OCCCC1" "dataset=IROA_PLATE_pos_5_H.mzML" "standard=701: 5-VALEROLACTONE" "retention time=3.902504" "curatr spec id=spec145220" "scan number=1296" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.672240955237784" "computed normalized entropy=0.5073797712764547" "computed mass accuracy=2.8162867785850185" "computed mass error=2.846139139904835E-4" "SPLASH=splash10-0udi-6900000000-feaa3f5fc990080597e0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=100.0524295" "pubchem=10953" "SMILES=C1CCOC(=O)C1" "InChI=InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" "computed SMILES=O=C1OCCCC1" "dataset=IROA_PLATE_pos_5_H.mzML" "standard=701: 5-VALEROLACTONE" "retention time=4.3283636" "curatr spec id=spec145341" "scan number=1438" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5765245194547335" "computed normalized entropy=0.5178232552733617" "computed mass accuracy=2.344284415174854" "computed mass error=2.3691324798846836E-4" "SPLASH=splash10-0udi-6900000000-9418320aa9f6933e5456" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=100.0524295" "pubchem=10953" "SMILES=C1CCOC(=O)C1" "InChI=InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" "computed SMILES=O=C1OCCCC1" "dataset=IROA_retest_pos_Mix78.mzML" "standard=701: 5-VALEROLACTONE" "retention time=2.3723977" "curatr spec id=spec250991" "scan number=1315" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2442518472561" "computed normalized entropy=0.4850980170959412" "computed mass accuracy=2.033466009992136" "computed mass error=2.0550189398704788E-4" "SPLASH=splash10-0a4i-9200000000-38bad64b0d5bd4243205" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=100.0524295" "pubchem=10953" "SMILES=C1CCOC(=O)C1" "InChI=InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" "computed SMILES=O=C1OCCCC1" "dataset=IROA_retest_pos_Mix78.mzML" "standard=701: 5-VALEROLACTONE" "retention time=2.3792683" "curatr spec id=spec250993" "scan number=1318" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2634455000548792" "computed normalized entropy=0.4665517277119313" "computed mass accuracy=2.3327819518290056" "computed mass error=2.3575080699345108E-4" "SPLASH=splash10-0a4i-9200000000-3b39c3c783393ab2a140" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=100.0524295" "pubchem=10953" "SMILES=C1CCOC(=O)C1" "InChI=InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" "computed SMILES=O=C1OCCCC1" "dataset=IROA_retest_pos_Mix78.mzML" "standard=701: 5-VALEROLACTONE" "retention time=2.4634177" "curatr spec id=spec251026" "scan number=1357" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7332511823374164" "computed normalized entropy=0.5785734585291133" "computed mass accuracy=1.9638026973766933" "computed mass error=1.9846171198878437E-4" "SPLASH=splash10-0a4i-9200000000-d22c7d59bf71d6a97e98" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=109.05276384" "pubchem=491" "SMILES=[O-]S(=O)(=O)SS(=O)(=O)[O-]" "InChI=InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" "computed SMILES=O=S(=O)([O-])SS(=O)(=O)[O-]" "dataset=IROA_PLATE_pos_5_H.mzML" "standard=691: 2-AMINOPHENOL" "retention time=0.98989922" "curatr spec id=spec144368" "scan number=329" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.8401512650146427" "computed normalized entropy=0.2679485934773693" "computed mass accuracy=752623.6743877031" "computed mass error=-82.8338957031155" "SPLASH=splash10-03di-2900000000-6035449798251059c1eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=88.0524295" "pubchem=179" "SMILES=CC(C(=O)C)O" "InChI=InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" "computed SMILES=O=C(C)C(O)C" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=692: ACETOIN" "retention time=2.2858812" "curatr spec id=spec79414" "scan number=1036" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.3148167900179949" "computed normalized entropy=0.17570259592579557" "computed mass accuracy=17.615493930862506" "computed mass error=-0.0015333163629946966" "SPLASH=splash10-000i-9000000000-58c740e8dbbbe1f82d02" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=88.0524295" "pubchem=179" "SMILES=CC(C(=O)C)O" "InChI=InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" "computed SMILES=O=C(C)C(O)C" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=692: ACETOIN" "retention time=3.8555941" "curatr spec id=spec79553" "scan number=1742" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.37983554709116085" "computed normalized entropy=0.15840372655136373" "computed mass accuracy=17.77805127312345" "computed mass error=-0.0015474656910043905" "SPLASH=splash10-000i-9000000000-f6447c78b9493ee44464" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=153.04259308" "pubchem=65083" "SMILES=C1=CC(=C(C=C1C(=O)O)N)O" "InChI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)" "computed SMILES=O=C(O)C1=CC=C(O)C(N)=C1" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=695: 3-AMINO-4-HYDROXYBENZOIC ACID" "retention time=7.6087561" "curatr spec id=spec80008" "scan number=3370" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3949891774535907" "computed normalized entropy=0.39896644092155614" "computed mass accuracy=7.786921732752056" "computed mass error=-0.0011838778959827323" "SPLASH=splash10-0a4i-0900000000-c11221d4d590a7886c4f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=184.03717336" "pubchem=85782" "SMILES=C1=CC(=C(C=C1C(C(=O)O)O)O)O" "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)" "computed SMILES=O=C(O)C(O)C1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=696: DIHYDROXYMANDELIC ACID" "retention time=4.8943648" "curatr spec id=spec79681" "scan number=2194" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.889792239592179" "computed normalized entropy=0.5800295410337282" "computed mass accuracy=5.061493752419442" "computed mass error=-9.263999930055888E-4" "SPLASH=splash10-00kr-0900000000-e7efdd0f6fdba65c30ac" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=184.03717336" "pubchem=85782" "SMILES=C1=CC(=C(C=C1C(C(=O)O)O)O)O" "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)" "computed SMILES=O=C(O)C(O)C1=CC=C(O)C(O)=C1" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=696: DIHYDROXYMANDELIC ACID" "retention time=5.5598417" "curatr spec id=spec79789" "scan number=2484" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2416731866930832" "computed normalized entropy=0.6208042500339027" "computed mass accuracy=0.5608042397908669" "computed mass error=1.0264400000892238E-4" "SPLASH=splash10-00kr-0900000000-7e08ae5dbc1ffa293990" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.04767846" "pubchem=227" "SMILES=C1=CC=C(C(=C1)C(=O)O)N" "InChI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" "computed SMILES=O=C(O)C=1C=CC=CC1N" "dataset=IROA_PLATE_neg_5_H.mzML" "standard=697: ANTHRANILATE" "retention time=5.0824074" "curatr spec id=spec79714" "scan number=2276" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3522229506946832" "computed normalized entropy=0.499334521252343" "computed mass accuracy=9.844607536808118" "computed mass error=-0.0013392511870051749" "SPLASH=splash10-000f-9500000000-cf590591c8e8942d691f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=154.02660867" "pubchem=3469" "SMILES=C1=CC(=C(C=C1O)C(=O)O)O" "InChI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" "computed SMILES=O=C(O)C1=CC(O)=CC=C1O" "dataset=IROA_PLATE_neg_6_A.mzML" "standard=702: 2,5-Dihydroxybenzoic acid" "retention time=4.8870741" "curatr spec id=spec81641" "scan number=2104" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3957535443183222" "computed normalized entropy=0.43361521856018553" "computed mass accuracy=7.2185211570814065" "computed mass error=-0.0011045653170072" "SPLASH=splash10-0a4i-0900000000-4777b07b8d18350c41ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=188.10485899" "pubchem=2266" "SMILES=C(CCCC(=O)O)CCCC(=O)O" "InChI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)" "computed SMILES=O=C(O)CCCCCCCC(=O)O" "dataset=IROA_PLATE_neg_6_A.mzML" "standard=711: AZELAIC ACID" "retention time=8.4113206" "curatr spec id=spec81944" "scan number=3582" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6521984271741696" "computed normalized entropy=0.47252820082025404" "computed mass accuracy=4.06474342478229" "computed mass error=-7.605005790196628E-4" "SPLASH=splash10-004i-0900000000-ac8e0aa910dc6fa6ce9d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.0579088" "pubchem=12046" "SMILES=CC(CCC(=O)O)C(=O)O" "InChI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCC(C(=O)O)C" "dataset=IROA_PLATE_neg_6_A.mzML" "standard=713: 2-METHYLGLUTARIC ACID" "retention time=8.3506522" "curatr spec id=spec81926" "scan number=3556" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3215695197032808" "computed normalized entropy=0.4664560550922841" "computed mass accuracy=8.476487949135942" "computed mass error=-0.0012295095190211214" "SPLASH=splash10-0f6t-0900000000-a01092d36cebec3249fa" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=214.13174244" "pubchem=445027" "SMILES=C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O" "InChI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1" "computed SMILES=O=C(O)CCCCCC1NC(O)=NC1C" "dataset=IROA_PLATE_neg_6_A.mzML" "standard=705: DETHIOBIOTIN" "retention time=4.9543153" "curatr spec id=spec81653" "scan number=2134" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.783764602293521" "computed normalized entropy=0.5612757673453969" "computed mass accuracy=2.797786501066384" "computed mass error=-5.96275086991227E-4" "SPLASH=splash10-03di-0490000000-fc176967e7bc4a7cb03d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=214.13174244" "pubchem=445027" "SMILES=C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O" "InChI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1" "computed SMILES=O=C(O)CCCCCC1NC(O)=NC1C" "dataset=IROA_PLATE_pos_6_A.mzML" "standard=705: DETHIOBIOTIN" "retention time=5.422843" "curatr spec id=spec150043" "scan number=1804" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5354830044981005" "computed normalized entropy=0.37815652147066303" "computed mass accuracy=2.2059494102797808" "computed mass error=-5.230756889602617E-4" "SPLASH=splash10-000i-0390000000-2ee7aba746626cae84eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=214.13174244" "pubchem=445027" "SMILES=C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O" "InChI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1" "computed SMILES=O=C(O)CCCCCC1NC(O)=NC1C" "dataset=IROA_PLATE_pos_6_A.mzML" "standard=705: DETHIOBIOTIN" "retention time=5.422843" "curatr spec id=spec150044" "scan number=1804" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5354830044981005" "computed normalized entropy=0.37815652147066303" "computed mass accuracy=2.2059494102797808" "computed mass error=-5.230756889602617E-4" "SPLASH=splash10-000i-0390000000-2ee7aba746626cae84eb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=214.13174244" "pubchem=445027" "SMILES=C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O" "InChI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1" "computed SMILES=O=C(O)CCCCCC1NC(O)=NC1C" "dataset=IROA_PLATE_pos_6_A.mzML" "standard=705: DETHIOBIOTIN" "retention time=5.539003" "curatr spec id=spec150075" "scan number=1844" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2155264358310718" "computed normalized entropy=0.31071556433703545" "computed mass accuracy=2.439943821304737" "computed mass error=-5.249258379649291E-4" "SPLASH=splash10-0002-0900000000-14d467d8e3c4133d5fe0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.02152329" "pubchem=51" "SMILES=C(CC(=O)O)C(=O)C(=O)O" "InChI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)C(=O)CCC(=O)O" "dataset=IROA_retest_neg_Mix_78.mzML" "standard=707: ALPHA-KETOGLUTARIC ACID" "retention time=1.5790123" "curatr spec id=spec294441" "scan number=782" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0840389753722555" "computed normalized entropy=0.4107674976239697" "computed mass accuracy=8.788387161718774" "computed mass error=-0.0012744301489817644" "SPLASH=splash10-0udi-2900000000-e7e684c4ff223484c582" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.02152329" "pubchem=51" "SMILES=C(CC(=O)O)C(=O)C(=O)O" "InChI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)C(=O)CCC(=O)O" "dataset=IROA_retest_neg_Mix_78.mzML" "standard=707: ALPHA-KETOGLUTARIC ACID" "retention time=1.5896268" "curatr spec id=spec294442" "scan number=788" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0178793635238175" "computed normalized entropy=0.442059390821588" "computed mass accuracy=8.617149909873534" "computed mass error=-0.0012495987400029662" "SPLASH=splash10-0udi-1900000000-aef8c573596e7034d35b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.02152329" "pubchem=51" "SMILES=C(CC(=O)O)C(=O)C(=O)O" "InChI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)C(=O)CCC(=O)O" "dataset=IROA_retest_neg_Mix_78.mzML" "standard=707: ALPHA-KETOGLUTARIC ACID" "retention time=1.6455269" "curatr spec id=spec294448" "scan number=818" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.175073483764761" "computed normalized entropy=0.49004370503363853" "computed mass accuracy=8.967161597921663" "computed mass error=-0.0013003545289791418" "SPLASH=splash10-0udi-2900000000-05ecdda336a10ea5bade" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.02152329" "pubchem=51" "SMILES=C(CC(=O)O)C(=O)C(=O)O" "InChI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)C(=O)CCC(=O)O" "dataset=IROA_retest_neg_Mix_78.mzML" "standard=707: ALPHA-KETOGLUTARIC ACID" "retention time=1.7148366" "curatr spec id=spec294455" "scan number=856" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3532350873887877" "computed normalized entropy=0.5127721448878386" "computed mass accuracy=8.762874117398615" "computed mass error=-0.0012707304589980595" "SPLASH=splash10-0udi-1900000000-96200c1e81ea798b5f34" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.02152329" "pubchem=51" "SMILES=C(CC(=O)O)C(=O)C(=O)O" "InChI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)C(=O)CCC(=O)O" "dataset=IROA_retest_neg_Mix_78.mzML" "standard=707: ALPHA-KETOGLUTARIC ACID" "retention time=1.7254534" "curatr spec id=spec294456" "scan number=862" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2402956639679548" "computed normalized entropy=0.5644828829794054" "computed mass accuracy=8.783928935340816" "computed mass error=-0.0012737836539997716" "SPLASH=splash10-0udi-1900000000-b74b0feb20ef96e9e4ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.10552769" "pubchem=903" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O" "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)" "computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "dataset=IROA_PLATE_neg_6_A.mzML" "standard=708: N-ACETYLSEROTONIN" "retention time=1.1561704" "curatr spec id=spec81356" "scan number=514" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.149511535313151" "computed normalized entropy=0.5909170095024868" "computed mass accuracy=2.551858793981346" "computed mass error=-5.540026689914157E-4" "SPLASH=splash10-066r-2690000000-a9d0e8512707db9f3243" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.10552769" "pubchem=903" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O" "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)" "computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "dataset=IROA_PLATE_pos_6_A.mzML" "standard=708: N-ACETYLSEROTONIN" "retention time=1.1575366" "curatr spec id=spec148883" "scan number=386" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4986151710943831" "computed normalized entropy=0.14659989266800838" "computed mass accuracy=2.3439066368255426" "computed mass error=-5.135787509971124E-4" "SPLASH=splash10-03di-0900000000-a32917eecb2125e53327" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=218.10552769" "pubchem=903" "SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O" "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)" "computed SMILES=OC=1C=CC=2NC=C(C2C1)CCN=C(O)C" "dataset=IROA_PLATE_pos_6_A.mzML" "standard=708: N-ACETYLSEROTONIN" "retention time=2.1619678" "curatr spec id=spec149152" "scan number=719" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7497637600002793" "computed normalized entropy=0.4078266637877679" "computed mass accuracy=1.7557167811373102" "computed mass error=-3.8469935097396046E-4" "SPLASH=splash10-03di-0910000000-ec48e3e75f7789e56065" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=130.02660867" "pubchem=811" "SMILES=C=C(CC(=O)O)C(=O)O" "InChI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)" "computed SMILES=O=C(O)C(=C)CC(=O)O" "dataset=IROA_PLATE_neg_6_A.mzML" "standard=710: ITACONATE" "retention time=8.6271857" "curatr spec id=spec81983" "scan number=3674" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.6418997988890858" "computed normalized entropy=0.3086885522016357" "computed mass accuracy=10.101325124007008" "computed mass error=-0.0013032530620193938" "SPLASH=splash10-000i-9100000000-5653d1470dc12aba4c5a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.08920893" "pubchem=10457" "SMILES=C(CCCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" "computed SMILES=O=C(O)CCCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=723: SUBERIC ACID" "retention time=1.5147198" "curatr spec id=spec303669" "scan number=770" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.081480816693666" "computed normalized entropy=0.34491558338696787" "computed mass accuracy=5.670984398512302" "computed mass error=-9.815393750045587E-4" "SPLASH=splash10-03k9-0900000000-06d584971997e62bef9e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.08920893" "pubchem=10457" "SMILES=C(CCCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" "computed SMILES=O=C(O)CCCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=723: SUBERIC ACID" "retention time=1.5320699" "curatr spec id=spec303676" "scan number=779" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9977735944458608" "computed normalized entropy=0.3388671327562464" "computed mass accuracy=7.356224878915412" "computed mass error=-0.0012732202550012062" "SPLASH=splash10-03k9-0900000000-4830bcdcb03e7edd5892" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.08920893" "pubchem=10457" "SMILES=C(CCCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" "computed SMILES=O=C(O)CCCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=723: SUBERIC ACID" "retention time=1.5623925" "curatr spec id=spec303687" "scan number=796" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0081716192630605" "computed normalized entropy=0.34880344250141915" "computed mass accuracy=5.930975521390979" "computed mass error=-0.0010265386190155823" "SPLASH=splash10-03k9-0900000000-ebee76b6508f3f643f73" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=174.08920893" "pubchem=10457" "SMILES=C(CCCC(=O)O)CCC(=O)O" "InChI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)" "computed SMILES=O=C(O)CCCCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=723: SUBERIC ACID" "retention time=1.6855353" "curatr spec id=spec303726" "scan number=865" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0001372001429811" "computed normalized entropy=0.3789751700046579" "computed mass accuracy=5.8225289649508" "computed mass error=-0.001007768700020506" "SPLASH=splash10-03k9-0900000000-f33417104826ea4269cb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.0579088" "pubchem=196" "SMILES=C(CCC(=O)O)CC(=O)O" "InChI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=724: ADIPIC ACID" "retention time=1.5612135" "curatr spec id=spec303685" "scan number=795" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2952706491493093" "computed normalized entropy=0.4571737076795332" "computed mass accuracy=8.800699423261635" "computed mass error=-0.0012765357860189397" "SPLASH=splash10-0f8a-5900000000-2048cc98dd779affb583" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.0579088" "pubchem=196" "SMILES=C(CCC(=O)O)CC(=O)O" "InChI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=724: ADIPIC ACID" "retention time=1.5717154" "curatr spec id=spec303688" "scan number=801" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3307512589587216" "computed normalized entropy=0.5042525010825469" "computed mass accuracy=8.80556363115373" "computed mass error=-0.0012772413300297103" "SPLASH=splash10-0f8a-5900000000-763041831fe6393735cf" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.0579088" "pubchem=196" "SMILES=C(CCC(=O)O)CC(=O)O" "InChI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "computed SMILES=O=C(O)CCCCC(=O)O" "dataset=IROA_retest_neg_Mix_83.mzML" "standard=724: ADIPIC ACID" "retention time=1.7136187" "curatr spec id=spec303734" "scan number=880" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3944206649310475" "computed normalized entropy=0.5283783149698899" "computed mass accuracy=8.817491152193488" "computed mass error=-0.001278971394015116" "SPLASH=splash10-0f8a-5900000000-ab5404a2f494ce12e960" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=86.03677943" "pubchem=650" "SMILES=CC(=O)C(=O)C" "InChI=InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3" "computed SMILES=O=C(C(=O)C)C" "dataset=IROA_retest_pos_Mix81.mzML" "standard=717: DIACETYL" "retention time=18.631889" "curatr spec id=spec204777" "scan number=10405" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.665094264528007" "computed normalized entropy=0.27736585165866506" "computed mass accuracy=5.111976126484488" "computed mass error=4.4496940799376716E-4" "SPLASH=splash10-000i-9000000000-9a9f448238c40a7100ed" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=121.08914935" "pubchem=1001" "SMILES=C1=CC=C(C=C1)CCN" "InChI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" "computed SMILES=NCCC=1C=CC=CC1" "dataset=IROA_PLATE_pos_6_B.mzML" "standard=721: PHENETHYLAMINE" "retention time=0.99878988" "curatr spec id=spec148906" "scan number=332" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.9252427468180896" "computed normalized entropy=0.2839826064147118" "computed mass accuracy=0.0046328301375856565" "computed mass error=5.656520016827926E-7" "SPLASH=splash10-0a4i-0900000000-42a0b9d06258ad576db6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.10519334" "pubchem=70912" "SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC(C)C" "dataset=IROA_PLATE_pos_6_C.mzML" "standard=726: N-ACETYL-L-LEUCINE" "retention time=1.1870855" "curatr spec id=spec150086" "scan number=420" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3106087662475645" "computed normalized entropy=0.3026297541932961" "computed mass accuracy=0.08357982565818169" "computed mass error=1.455229104863065E-5" "SPLASH=splash10-000i-9500000000-14455cc596f05a552f34" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.10519334" "pubchem=70912" "SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C" "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" "computed SMILES=O=C(O)C(N=C(O)C)CC(C)C" "dataset=IROA_PLATE_pos_6_C.mzML" "standard=726: N-ACETYL-L-LEUCINE" "retention time=1.1870855" "curatr spec id=spec150088" "scan number=420" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.3106087662475645" "computed normalized entropy=0.3026297541932961" "computed mass accuracy=0.08357982565818169" "computed mass error=1.455229104863065E-5" "SPLASH=splash10-000i-9500000000-14455cc596f05a552f34" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=179.09462866" "pubchem=91588" "SMILES=C[C@H]1C2=CC(=C(C=C2CCN1)O)O" "InChI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1" "computed SMILES=OC=1C=C2C(=CC1O)C(NCC2)C" "dataset=IROA_PLATE_pos_6_C.mzML" "standard=736: 1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE" "retention time=3.5733915" "curatr spec id=spec150913" "scan number=1250" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4987027703557434" "computed normalized entropy=0.37571039464210976" "computed mass accuracy=0.07376969756713941" "computed mass error=1.328606401784782E-5" "SPLASH=splash10-01q9-0900000000-55e4a00ad575014c153d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.04767846" "pubchem=5147" "SMILES=C1=CC=C(C(=C1)C(=O)N)O" "InChI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" "computed SMILES=N=C(O)C=1C=CC=CC1O" "dataset=IROA_PLATE_neg_6_D.mzML" "standard=737: SALICYLAMIDE" "retention time=1.2977359" "curatr spec id=spec85102" "scan number=558" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.9369724197725737" "computed normalized entropy=0.6094838297816078" "computed mass accuracy=9.170044522973953" "computed mass error=-0.0012474851080241933" "SPLASH=splash10-000i-1900000000-2dde900ab575a3013f69" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=137.04767846" "pubchem=5147" "SMILES=C1=CC=C(C(=C1)C(=O)N)O" "InChI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" "computed SMILES=N=C(O)C=1C=CC=CC1O" "dataset=IROA_PLATE_neg_6_D.mzML" "standard=737: SALICYLAMIDE" "retention time=5.1836074" "curatr spec id=spec85543" "scan number=2206" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7305897952331566" "computed normalized entropy=0.49934266307918435" "computed mass accuracy=9.890985182063295" "computed mass error=-0.0013455602960164015" "SPLASH=splash10-000i-0900000000-5333260616bc6eba43c7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.04734412" "pubchem=6990" "SMILES=CC(=O)C1=C(C=C(C=C1)O)O" "InChI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" "computed SMILES=O=C(C1=CC=C(O)C=C1O)C" "dataset=IROA_PLATE_neg_6_D.mzML" "standard=727: 2&#39;,4&#39;-DIHYDROXYACETOPHENONE" "retention time=5.0453021" "curatr spec id=spec85523" "scan number=2146" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8713097973385475" "computed normalized entropy=0.6053976370675307" "computed mass accuracy=8.47051996153739" "computed mass error=-0.001279377074979493" "SPLASH=splash10-0udi-0900000000-dcbdf307a57793b886ef" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.04734412" "pubchem=6990" "SMILES=CC(=O)C1=C(C=C(C=C1)O)O" "InChI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" "computed SMILES=O=C(C1=CC=C(O)C=C1O)C" "dataset=IROA_PLATE_neg_6_D.mzML" "standard=727: 2&#39;,4&#39;-DIHYDROXYACETOPHENONE" "retention time=5.1594636" "curatr spec id=spec85538" "scan number=2196" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.4879312625880898" "computed normalized entropy=0.41521512461411364" "computed mass accuracy=8.013224858431263" "computed mass error=-0.0012103083299734863" "SPLASH=splash10-0udi-0900000000-e2243e782ce0417d6817" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=108.05751488" "pubchem=244" "SMILES=C1=CC=C(C=C1)CO" "InChI=InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" "computed SMILES=OCC=1C=CC=CC1" "dataset=IROA_PLATE_neg_6_D.mzML" "standard=728: BENZYL ALCOHOL" "retention time=5.116568" "curatr spec id=spec85530" "scan number=2177" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1113904742584242" "computed normalized entropy=0.38451471552828204" "computed mass accuracy=13.24481966553912" "computed mass error=-0.0014178423299995302" "SPLASH=splash10-0a4i-1900000000-b17ffd1dffb4c685988c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=10243" "SMILES=C1=CC=C2C(=C1)C(=CC=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "dataset=IROA_PLATE_pos_6_C.mzML" "standard=734: 4-QUINOLINECARBOXYLIC ACID" "retention time=1.4859316" "curatr spec id=spec150191" "scan number=525" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4897682826356014" "computed normalized entropy=0.13563539645157732" "computed mass accuracy=1.4257530328197179" "computed mass error=2.4815973301883787E-4" "SPLASH=splash10-00di-0900000000-771c3c61818d9eeac72b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=10243" "SMILES=C1=CC=C2C(=C1)C(=CC=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "dataset=IROA_PLATE_pos_6_C.mzML" "standard=734: 4-QUINOLINECARBOXYLIC ACID" "retention time=1.5246331" "curatr spec id=spec150207" "scan number=539" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2981090826895705" "computed normalized entropy=0.2870786770700208" "computed mass accuracy=1.1273239960895727" "computed mass error=1.9621654800516808E-4" "SPLASH=splash10-004i-0900000000-d7263edee94962eba104" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=173.04767846" "pubchem=10243" "SMILES=C1=CC=C2C(=C1)C(=CC=N2)C(=O)O" "InChI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" "computed SMILES=O=C(O)C=1C=CN=C2C=CC=CC21" "dataset=IROA_PLATE_pos_6_C.mzML" "standard=734: 4-QUINOLINECARBOXYLIC ACID" "retention time=1.6723092" "curatr spec id=spec150249" "scan number=590" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.4353823709196643" "computed normalized entropy=0.1280085575941771" "computed mass accuracy=0.5839315287856298" "computed mass error=1.0163623500147878E-4" "SPLASH=splash10-00di-0900000000-5ba9c9a9754a74cfa990" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.05824315" "pubchem=1050" "SMILES=CC1=NC=C(C(=C1O)C=O)CO" "InChI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" "computed SMILES=O=CC1=C(O)C(=NC=C1CO)C" "dataset=IROA_PLATE_pos_6_D.mzML" "standard=747: PYRIDOXAL" "retention time=18.127932" "curatr spec id=spec155743" "scan number=6182" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.008993162121456" "computed normalized entropy=0.2553609025372153" "computed mass accuracy=0.692498331423105" "computed mass error=-1.1638501098332199E-4" "SPLASH=splash10-0udi-0900000000-213c97df954dc557a20b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.05824315" "pubchem=1050" "SMILES=CC1=NC=C(C(=C1O)C=O)CO" "InChI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" "computed SMILES=O=CC1=C(O)C(=NC=C1CO)C" "dataset=IROA_PLATE_pos_6_D.mzML" "standard=747: PYRIDOXAL" "retention time=18.30341" "curatr spec id=spec155785" "scan number=6242" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.0188042331903961" "computed normalized entropy=0.25540443914983707" "computed mass accuracy=0.6664961272029688" "computed mass error=-1.120149429709727E-4" "SPLASH=splash10-0udi-0900000000-ace167f98f694a26aaf6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=167.05824315" "pubchem=1050" "SMILES=CC1=NC=C(C(=C1O)C=O)CO" "InChI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" "computed SMILES=O=CC1=C(O)C(=NC=C1CO)C" "dataset=IROA_PLATE_pos_6_D.mzML" "standard=747: PYRIDOXAL" "retention time=19.182509" "curatr spec id=spec155991" "scan number=6542" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.112052531966617" "computed normalized entropy=0.26944907245962313" "computed mass accuracy=0.7350674689448942" "computed mass error=-1.2353940496723226E-4" "SPLASH=splash10-0udi-0900000000-2530d262f8b5cf560562" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=366.24062419" "pubchem=5864" "SMILES=C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O" "InChI=InChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1" "computed SMILES=O=C(CO)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(O)CC21C" "dataset=IROA_retest_neg_Mix_85.mzML" "standard=740: 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE" "retention time=1.7214093" "curatr spec id=spec304644" "scan number=886" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7609364859949994" "computed normalized entropy=0.5616136930021975" "computed mass accuracy=0.32789491109866625" "computed mass error=-1.1975811696629535E-4" "SPLASH=splash10-0f79-0009000000-fd23ef437007a0cd649a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=366.24062419" "pubchem=5864" "SMILES=C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O" "InChI=InChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1" "computed SMILES=O=C(CO)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(O)CC21C" "dataset=IROA_retest_neg_Mix_85.mzML" "standard=740: 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE" "retention time=1.7968711" "curatr spec id=spec304667" "scan number=928" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.691767046403781" "computed normalized entropy=0.610175982046526" "computed mass accuracy=0.26331005139257185" "computed mass error=9.616963700409542E-5" "SPLASH=splash10-0f79-0009000000-31b61ba5013797bf3893" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.06841391" "pubchem=150923" "SMILES=CC1C2=CC=CC=C2NC1=O" "InChI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" "computed SMILES=OC1=NC=2C=CC=CC2C1C" "dataset=IROA_retest_pos_Mix87.mzML" "standard=750: 3-METHYL-2-OXINDOLE" "retention time=2.333122" "curatr spec id=spec204987" "scan number=1292" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1884877975344355" "computed normalized entropy=0.3647797981628128" "computed mass accuracy=1.1412903561417933" "computed mass error=-1.6899716399620957E-4" "SPLASH=splash10-0002-0900000000-20dec49995209098457b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=147.06841391" "pubchem=150923" "SMILES=CC1C2=CC=CC=C2NC1=O" "InChI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" "computed SMILES=OC1=NC=2C=CC=CC2C1C" "dataset=IROA_retest_pos_Mix87.mzML" "standard=750: 3-METHYL-2-OXINDOLE" "retention time=2.3435531" "curatr spec id=spec204990" "scan number=1298" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.1412243071500408" "computed normalized entropy=0.38095003255953436" "computed mass accuracy=1.9846720243200997" "computed mass error=-2.93881095984716E-4" "SPLASH=splash10-0002-0900000000-a8d2c4afd0a4f11fb8cb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.04734412" "pubchem=5055" "SMILES=CC(=O)OC1=CC=CC(=C1)O" "InChI=InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3" "computed SMILES=O=C(OC=1C=CC=C(O)C1)C" "dataset=IROA_PLATE_neg_6_E.mzML" "standard=759: RESORCINOL MONOACETATE" "retention time=0.96461913" "curatr spec id=spec87806" "scan number=418" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2225175992509578" "computed normalized entropy=0.3527440155677676" "computed mass accuracy=7.780805290185006" "computed mass error=-0.0011752042169916876" "SPLASH=splash10-0a4i-0900000000-cce8ac8b7a90aabda58c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=149.07014522" "pubchem=1673" "SMILES=CN1C=NC(=N)C2=C1N=CN2" "InChI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3" "computed SMILES=N1=CN=C2C1=C(N=CN2C)N" "dataset=IROA_PLATE_pos_6_E.mzML" "standard=751: 3-METHYLADENINE" "retention time=1.268407" "curatr spec id=spec156126" "scan number=428" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=0.2023695198333283" "computed normalized entropy=0.06546966691235848" "computed mass accuracy=2.372109552199691" "computed mass error=-3.5599923998574923E-4" "SPLASH=splash10-0udi-0900000000-426f7cf053ac9c908442" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.642857142857143"
"monoisotopic mass=182.0579088" "pubchem=9378" "SMILES=C1=CC(=CC=C1CC(C(=O)O)O)O" "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)" "computed SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1" "dataset=IROA_PLATE_neg_6_E.mzML" "standard=752: 3-(4-HYDROXYPHENYL)LACTATE" "retention time=5.0346558" "curatr spec id=spec88236" "scan number=2150" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1732558788193965" "computed normalized entropy=0.611263887876275" "computed mass accuracy=4.9329123947354265" "computed mass error=-8.931025050173957E-4" "SPLASH=splash10-03ei-0900000000-1d556274ca7a8a34b20d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=244.08816354" "pubchem=171548" "SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2" "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" "computed SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21" "dataset=IROA_PLATE_neg_6_E.mzML" "standard=753: Biotin" "retention time=5.2177006" "curatr spec id=spec88257" "scan number=2228" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.080917277055098" "computed normalized entropy=0.600425807221511" "computed mass accuracy=0.3934965297560703" "computed mass error=-9.565144799239533E-5" "SPLASH=splash10-0f6x-0490000000-5ad9e3e4e97652cf1ea3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=244.08816354" "pubchem=171548" "SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2" "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" "computed SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21" "dataset=IROA_PLATE_pos_6_E.mzML" "standard=753: Biotin" "retention time=5.6516334" "curatr spec id=spec157147" "scan number=1900" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.9268694115631346" "computed normalized entropy=0.5767032850732593" "computed mass accuracy=1.1924994248607421" "computed mass error=-2.922758219483512E-4" "SPLASH=splash10-004i-1490000000-50bfe4aa1a9862332431" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=244.08816354" "pubchem=171548" "SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2" "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" "computed SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21" "dataset=IROA_PLATE_pos_6_E.mzML" "standard=753: Biotin" "retention time=5.8391429" "curatr spec id=spec157184" "scan number=1964" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.456115007949182" "computed normalized entropy=0.5112623331743872" "computed mass accuracy=0.1328291190377486" "computed mass error=-3.2555806967593526E-5" "SPLASH=splash10-004i-1390000000-09bea75842f1ce058146" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=191.05824315" "pubchem=1826" "SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(=O)O" "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)" "computed SMILES=O=C(O)CC1=CNC=2C=CC(O)=CC21" "dataset=IROA_PLATE_neg_6_E.mzML" "standard=757: 5-HYDROXYINDOLEACETATE" "retention time=7.0599473" "curatr spec id=spec88404" "scan number=2984" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.088511837949382" "computed normalized entropy=0.558773795236774" "computed mass accuracy=4.583206001242536" "computed mass error=-8.710387410246767E-4" "SPLASH=splash10-01ow-0900000000-347b42c671c461ec6008" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=136.0524295" "pubchem=999" "SMILES=C1=CC=C(C=C1)CC(=O)O" "InChI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" "computed SMILES=O=C(O)CC=1C=CC=CC1" "dataset=IROA_PLATE_neg_6_E.mzML" "standard=758: PHENYLACETIC ACID" "retention time=3.7695785" "curatr spec id=spec88127" "scan number=1610" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.062182620946993" "computed normalized entropy=0.6883734702035038" "computed mass accuracy=9.393286064699078" "computed mass error=-0.0012685058430008667" "SPLASH=splash10-000i-1900000000-45c4fec20a9aedb37dc4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=136.0524295" "pubchem=999" "SMILES=C1=CC=C(C=C1)CC(=O)O" "InChI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" "computed SMILES=O=C(O)CC=1C=CC=CC1" "dataset=IROA_PLATE_neg_6_E.mzML" "standard=758: PHENYLACETIC ACID" "retention time=4.1348634" "curatr spec id=spec88158" "scan number=1767" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1191473390680566" "computed normalized entropy=0.6960524622221782" "computed mass accuracy=9.49701052463498" "computed mass error=-0.0012825130640123916" "SPLASH=splash10-000i-1900000000-c7136f61e2444835bce2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.09462866" "pubchem=13067" "SMILES=CCOC(=O)CC1=CNC2=CC=CC=C21" "InChI=InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3" "computed SMILES=O=C(OCC)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_neg_6_F.mzML" "standard=762: ETHYL 3-INDOLEACETATE" "retention time=0.93924777" "curatr spec id=spec89438" "scan number=406" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.711723401087064" "computed normalized entropy=0.5032708217158951" "computed mass accuracy=3.6614085613624554" "computed mass error=-7.399216540022735E-4" "SPLASH=splash10-0udj-0960000000-1c80df20038694cea97c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=203.09462866" "pubchem=13067" "SMILES=CCOC(=O)CC1=CNC2=CC=CC=C21" "InChI=InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3" "computed SMILES=O=C(OCC)CC1=CNC=2C=CC=CC21" "dataset=IROA_PLATE_pos_6_F.mzML" "standard=762: ETHYL 3-INDOLEACETATE" "retention time=0.99294912" "curatr spec id=spec156012" "scan number=332" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6166226405664157" "computed normalized entropy=0.38448057608562536" "computed mass accuracy=1.0376563761294273" "computed mass error=-2.1178742298388897E-4" "SPLASH=splash10-001i-0910000000-c61972e9d3959b2e343c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=892" "SMILES=C1(C(C(C(C(C1O)O)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" "computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_92.mzML" "standard=768: Myo-Inositol" "retention time=5.2371446" "curatr spec id=spec309587" "scan number=2725" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.507529648122922" "computed normalized entropy=0.7171526456162537" "computed mass accuracy=5.898603463146451" "computed mass error=-0.0010561747729980198" "SPLASH=splash10-01ti-5900000000-63a125b31cb4bc6bf1e2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=892" "SMILES=C1(C(C(C(C(C1O)O)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" "computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_92.mzML" "standard=768: Myo-Inositol" "retention time=5.8692029" "curatr spec id=spec309710" "scan number=2946" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.526067112306009" "computed normalized entropy=0.6944349910590205" "computed mass accuracy=5.66773144960365" "computed mass error=-0.0010148362059965166" "SPLASH=splash10-01ti-5900000000-c66fbf049e59b5919359" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=892" "SMILES=C1(C(C(C(C(C1O)O)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" "computed SMILES=OC1C(O)C(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_92.mzML" "standard=768: Myo-Inositol" "retention time=5.9016297" "curatr spec id=spec309717" "scan number=2962" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.552694329928545" "computed normalized entropy=0.6829641436047905" "computed mass accuracy=5.228498591119706" "computed mass error=-9.361897350004256E-4" "SPLASH=splash10-01ti-5900000000-3e69c4c0e9920e436d7a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=18950" "SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_6_F.mzML" "standard=769: MANNOSE" "retention time=1.598727" "curatr spec id=spec89490" "scan number=686" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.636952637408445" "computed normalized entropy=0.7416862123771273" "computed mass accuracy=5.318989994580055" "computed mass error=-9.523926029828544E-4" "SPLASH=splash10-06vr-9800000000-024bff98f67b9af65589" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.2166859" "curatr spec id=spec307337" "scan number=1631" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7069285371147962" "computed normalized entropy=0.5697867436898089" "computed mass accuracy=5.392226988988298" "computed mass error=-9.655059940030242E-4" "SPLASH=splash10-0ab9-9100000000-ab9ca9d445441f238cb5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.2514816" "curatr spec id=spec307351" "scan number=1651" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6567374584300096" "computed normalized entropy=0.7972912377728945" "computed mass accuracy=4.035278990206476" "computed mass error=-6.49858874965048E-4" "SPLASH=splash10-00dr-9300000000-5507e590d8a7970f94d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.8835811" "curatr spec id=spec307593" "scan number=2002" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.681727120906037" "computed normalized entropy=0.5711536672368492" "computed mass accuracy=5.43442932272028" "computed mass error=-9.730624979908953E-4" "SPLASH=splash10-0ab9-9100000000-f0f6ec69e80896fb4613" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.8848876" "curatr spec id=spec307594" "scan number=2003" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4517155721973443" "computed normalized entropy=0.781923168520603" "computed mass accuracy=4.103407472592426" "computed mass error=-6.60830536986623E-4" "SPLASH=splash10-00dr-9300000000-6b7f3f19df59b6ee0a0e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.8956144" "curatr spec id=spec307599" "scan number=2009" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.546975354457725" "computed normalized entropy=0.7817372274685287" "computed mass accuracy=3.8572511432488024" "computed mass error=-6.211886069706907E-4" "SPLASH=splash10-00dr-9300000000-c7f086f9ed74e5725a23" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.9359474" "curatr spec id=spec307614" "scan number=2031" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.503701793683033" "computed normalized entropy=0.7985030815759627" "computed mass accuracy=4.056510290206932" "computed mass error=-6.532780419661322E-4" "SPLASH=splash10-022i-9300000000-19a7f15cb185feccdbc8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=3.9561097" "curatr spec id=spec307621" "scan number=2042" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4871346929532305" "computed normalized entropy=0.83022595674166" "computed mass accuracy=3.828503826363465" "computed mass error=-6.165590309592517E-4" "SPLASH=splash10-022i-9300000000-2b089e664f86c6a924ee" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439192" "SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_90.mzML" "standard=765: L-SORBOSE" "retention time=4.0153093" "curatr spec id=spec307640" "scan number=2074" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7834022486420547" "computed normalized entropy=0.5352019190887792" "computed mass accuracy=5.5223274416309" "computed mass error=-9.888010209806453E-4" "SPLASH=splash10-0ab9-9100000000-299589eb5d68ee28bea0" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.06847348" "pubchem=6912" "SMILES=C([C@H](C([C@H](CO)O)O)O)O" "InChI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?" "computed SMILES=OCC(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_6_F.mzML" "standard=766: XYLITOL" "retention time=1.415676" "curatr spec id=spec89475" "scan number=608" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3033062494903924" "computed normalized entropy=0.628706835579991" "computed mass accuracy=7.524556986117737" "computed mass error=-0.0011366600359963286" "SPLASH=splash10-0zmr-9500000000-b959475bfd77611615a6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=135191" "SMILES=C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" "computed SMILES=OC1OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=771: D-XYLOSE" "retention time=2.4833141" "curatr spec id=spec309253" "scan number=1260" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.273776265788666" "computed normalized entropy=0.839635936166623" "computed mass accuracy=8.653704748167584" "computed mass error=-0.0012897849999831124" "SPLASH=splash10-0r70-9400000000-3c799bb1e1be13b5cc97" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=135191" "SMILES=C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" "computed SMILES=OC1OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=771: D-XYLOSE" "retention time=2.8326283" "curatr spec id=spec309333" "scan number=1455" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6899899192159287" "computed normalized entropy=0.60953501890129" "computed mass accuracy=5.729661182125904" "computed mass error=-7.507786049814058E-4" "SPLASH=splash10-000i-9000000000-a022a46114111184fdd9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=135191" "SMILES=C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" "computed SMILES=OC1OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=771: D-XYLOSE" "retention time=2.8525636" "curatr spec id=spec309337" "scan number=1466" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.2219155136790663" "computed normalized entropy=0.6279403569955546" "computed mass accuracy=8.486109368330565" "computed mass error=-0.0012648060829860697" "SPLASH=splash10-0a4i-9000000000-453dddafe05e2704cfae" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=135191" "SMILES=C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" "computed SMILES=OC1OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=771: D-XYLOSE" "retention time=3.0318916" "curatr spec id=spec309391" "scan number=1567" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.445538890959335" "computed normalized entropy=0.6028365405935243" "computed mass accuracy=8.664319069964549" "computed mass error=-0.0012913669899887736" "SPLASH=splash10-0a4i-9100000000-4d860fef4ef0f22a5292" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_PLATE_neg_6_G.mzML" "standard=780: D-TAGATOSE" "retention time=1.5999649" "curatr spec id=spec90115" "scan number=686" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.806047832142382" "computed normalized entropy=0.6133758739512637" "computed mass accuracy=5.281189348460326" "computed mass error=-9.456242379997093E-4" "SPLASH=splash10-0ab9-9100000000-8a0c3adfe5deff32699a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=780: D-TAGATOSE" "retention time=2.644486" "curatr spec id=spec310669" "scan number=1309" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4061961144728525" "computed normalized entropy=0.8032079954922869" "computed mass accuracy=3.939721848435934" "computed mass error=-6.344699979763391E-4" "SPLASH=splash10-022i-9300000000-89974a577c4e8480323a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=780: D-TAGATOSE" "retention time=2.6644212" "curatr spec id=spec310676" "scan number=1320" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.731578540466455" "computed normalized entropy=0.552250593118486" "computed mass accuracy=5.5148314126493565" "computed mass error=-9.874588259890515E-4" "SPLASH=splash10-0ab9-9100000000-b129df0eede8fb2de7fe" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=780: D-TAGATOSE" "retention time=2.7718601" "curatr spec id=spec310712" "scan number=1381" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5174089340007164" "computed normalized entropy=0.7638147870627677" "computed mass accuracy=3.705535963802648" "computed mass error=-5.96755820964745E-4" "SPLASH=splash10-022i-9400000000-007384ecf0e09d30f30a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=780: D-TAGATOSE" "retention time=2.7798894" "curatr spec id=spec310714" "scan number=1385" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.727837649010519" "computed normalized entropy=0.5185268922523819" "computed mass accuracy=5.575648737693246" "computed mass error=-9.983484189888259E-4" "SPLASH=splash10-0ab9-9000000000-fd98fe2c456c8cf44487" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=780: D-TAGATOSE" "retention time=2.7930914" "curatr spec id=spec310719" "scan number=1393" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.48919372012457" "computed normalized entropy=0.7938760363450201" "computed mass accuracy=3.821806007424309" "computed mass error=-6.154803889728555E-4" "SPLASH=splash10-022i-9400000000-2dc49c88820588c420b6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439312" "SMILES=C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=780: D-TAGATOSE" "retention time=2.8568201" "curatr spec id=spec310740" "scan number=1429" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4248394301195737" "computed normalized entropy=0.7733515877021047" "computed mass accuracy=3.7369948093470158" "computed mass error=-6.01822072979985E-4" "SPLASH=splash10-022i-9300000000-2d5a4d01ad1c3a434466" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=178.04773804" "pubchem=6857417" "SMILES=C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O" "InChI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1" "computed SMILES=O=C(O)C(O)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_6_G.mzML" "standard=781: D-GULONIC ACID GAMA-LACTONE" "retention time=1.2926814" "curatr spec id=spec90077" "scan number=555" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=3.0415129450741887" "computed normalized entropy=0.7183364286589885" "computed mass accuracy=101737.33252132645" "computed mass error=-18.011526503357004" "SPLASH=splash10-0a70-9400000000-535df3c502cd43fea749" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=782: Arabinose" "retention time=2.6394321" "curatr spec id=spec310666" "scan number=1305" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6513841348103468" "computed normalized entropy=0.6257477305546439" "computed mass accuracy=8.352373862847003" "computed mass error=-0.001244873736993668" "SPLASH=splash10-0ab9-9100000000-6e017c55165d205eac50" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=782: Arabinose" "retention time=2.6737441" "curatr spec id=spec310678" "scan number=1325" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.721946973844504" "computed normalized entropy=0.6210610899598059" "computed mass accuracy=5.745823165177209" "computed mass error=-7.528963569711777E-4" "SPLASH=splash10-000i-9000000000-cd81db740bfa5887fdf7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=782: Arabinose" "retention time=2.960415" "curatr spec id=spec310773" "scan number=1487" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.823273820249694" "computed normalized entropy=0.6576070246642273" "computed mass accuracy=5.80987470310429" "computed mass error=-7.612892169674979E-4" "SPLASH=splash10-000i-9100000000-31f6b88f08504873f1d8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=782: Arabinose" "retention time=3.0559416" "curatr spec id=spec310803" "scan number=1541" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8041067104798745" "computed normalized entropy=0.6127166238610964" "computed mass accuracy=5.795698295384133" "computed mass error=-7.594316409722524E-4" "SPLASH=splash10-000i-9000000000-9ce8ea7557410e78e6d8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=782: Arabinose" "retention time=3.064083" "curatr spec id=spec310805" "scan number=1545" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.6053576266732141" "computed normalized entropy=0.6258827769847256" "computed mass accuracy=8.134348384749646" "computed mass error=-0.0012123785460005365" "SPLASH=splash10-0ab9-9100000000-485cfbbda700f105bef2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=66308" "SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O" "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" "computed SMILES=O=CC(O)C(O)C(O)CO" "dataset=IROA_retest_neg_Mix_95.mzML" "standard=782: Arabinose" "retention time=3.0853122" "curatr spec id=spec310812" "scan number=1557" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5451926772232565" "computed normalized entropy=0.6218312777886785" "computed mass accuracy=8.449317515370943" "computed mass error=-0.0012593225139880815" "SPLASH=splash10-0a4i-9000000000-64e99fee265b5ea83926" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=5988" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" "computed SMILES=OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_G.mzML" "standard=772: SUCROSE" "retention time=3.4942209" "curatr spec id=spec157873" "scan number=1172" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5527521498921173" "computed normalized entropy=0.571608748336983" "computed mass accuracy=0.5081214505993861" "computed mass error=-1.8299986498959697E-4" "SPLASH=splash10-002s-9600000000-45d654cb0981b2f235db" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=5988" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" "computed SMILES=OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_G.mzML" "standard=772: SUCROSE" "retention time=3.4942209" "curatr spec id=spec157874" "scan number=1172" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5527521498921173" "computed normalized entropy=0.571608748336983" "computed mass accuracy=0.5081214505993861" "computed mass error=-1.8299986498959697E-4" "SPLASH=splash10-002s-9600000000-45d654cb0981b2f235db" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=5988" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" "computed SMILES=OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_G.mzML" "standard=772: SUCROSE" "retention time=3.4942209" "curatr spec id=spec157875" "scan number=1172" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.5527521498921173" "computed normalized entropy=0.571608748336983" "computed mass accuracy=0.5081214505993861" "computed mass error=-1.8299986498959697E-4" "SPLASH=splash10-002s-9600000000-45d654cb0981b2f235db" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=79025" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=774: ALPHA-D-GLUCOSE" "retention time=3.2573899" "curatr spec id=spec309463" "scan number=1695" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7930420357219212" "computed normalized entropy=0.5641949858116821" "computed mass accuracy=5.808380493653698" "computed mass error=-0.0010400199879825323" "SPLASH=splash10-0ab9-9100000000-a47268b5688b0fab205f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=79025" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=774: ALPHA-D-GLUCOSE" "retention time=4.3645613" "curatr spec id=spec309804" "scan number=2308" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.7718252763534585" "computed normalized entropy=0.591449807446061" "computed mass accuracy=5.669913052981059" "computed mass error=-0.0010152268309866486" "SPLASH=splash10-0ab9-9100000000-7623848cb0b04bab392f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=79025" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=774: ALPHA-D-GLUCOSE" "retention time=4.395455" "curatr spec id=spec309811" "scan number=2325" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.6219403857510515" "computed normalized entropy=0.7708874527210522" "computed mass accuracy=4.332414672600167" "computed mass error=-6.977106899626051E-4" "SPLASH=splash10-022i-9400000000-2b055b6f162ad622cfd6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=79025" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=774: ALPHA-D-GLUCOSE" "retention time=4.6147095" "curatr spec id=spec309857" "scan number=2444" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.574870297528059" "computed normalized entropy=0.8102034877257419" "computed mass accuracy=4.201907587036475" "computed mass error=-6.766933559845256E-4" "SPLASH=splash10-022i-9300000000-b551cff74373a6eb2fa4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=79025" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_93.mzML" "standard=774: ALPHA-D-GLUCOSE" "retention time=4.7168275" "curatr spec id=spec309878" "scan number=2500" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8189526217572658" "computed normalized entropy=0.5458706439544514" "computed mass accuracy=5.7048675827019935" "computed mass error=-0.0010214855819867807" "SPLASH=splash10-0ab9-9100000000-a4458740905f9e39b4e1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439507" "SMILES=C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_94.mzML" "standard=775: ALLOSE" "retention time=3.3524127" "curatr spec id=spec310078" "scan number=1674" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.490023917505872" "computed normalized entropy=0.805561216022945" "computed mass accuracy=3.6579166800078746" "computed mass error=-5.890870299651851E-4" "SPLASH=splash10-022i-9400000000-248477e36c4c5e9dfe1e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439507" "SMILES=C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_94.mzML" "standard=775: ALLOSE" "retention time=3.3792355" "curatr spec id=spec310084" "scan number=1688" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.493281656885669" "computed normalized entropy=0.7951797978829401" "computed mass accuracy=3.8938195975906655" "computed mass error=-6.270777279837603E-4" "SPLASH=splash10-022i-9300000000-2bc9bd99d24bda145f2f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439507" "SMILES=C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_94.mzML" "standard=775: ALLOSE" "retention time=3.5952008" "curatr spec id=spec310116" "scan number=1801" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.554585381821612" "computed normalized entropy=0.7840729554848962" "computed mass accuracy=3.467698277448554" "computed mass error=-5.584535259686163E-4" "SPLASH=splash10-022i-9400000000-1e424761de2d52ce43f6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=439507" "SMILES=C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O" "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" "computed SMILES=OCC1OC(O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_94.mzML" "standard=775: ALLOSE" "retention time=3.9062692" "curatr spec id=spec310161" "scan number=1966" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4637945793811964" "computed normalized entropy=0.7857755140687106" "computed mass accuracy=4.0274674645922275" "computed mass error=-6.486008779802432E-4" "SPLASH=splash10-022i-9400000000-b2f42c6f98a7807cdc23" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=182.07903817" "pubchem=6251" "SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O" "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" "computed SMILES=OCC(O)C(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_6_G.mzML" "standard=776: MANNITOL" "retention time=1.5881711" "curatr spec id=spec90109" "scan number=681" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.813105890971163" "computed normalized entropy=0.6643918588058144" "computed mass accuracy=5.297301758195358" "computed mass error=-9.591866829907758E-4" "SPLASH=splash10-0khi-9800000000-ece0079ce586c160f07e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439186" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O" "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" "computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_6_G.mzML" "standard=779: MALTOSE" "retention time=1.9964892" "curatr spec id=spec90159" "scan number=854" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.580914358233556" "computed normalized entropy=0.6229375892107197" "computed mass accuracy=0.6033337410705562" "computed mass error=-2.0580240601475452E-4" "SPLASH=splash10-0kg9-9400000000-d0b0dc14ca2f3ae1d6d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439186" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O" "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" "computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_G.mzML" "standard=779: MALTOSE" "retention time=1.63957" "curatr spec id=spec157601" "scan number=550" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.827408597487031" "computed normalized entropy=0.41354933560236434" "computed mass accuracy=0.8625280128613062" "computed mass error=-3.1491338899058974E-4" "SPLASH=splash10-0gb9-0379000000-926a412e3f0578041ba6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439186" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O" "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" "computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_G.mzML" "standard=779: MALTOSE" "retention time=1.8351752" "curatr spec id=spec157634" "scan number=616" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8796067552887423" "computed normalized entropy=0.43270970330126696" "computed mass accuracy=0.9418982000307033" "computed mass error=-3.4389182297900334E-4" "SPLASH=splash10-0gb9-0379000000-0bd848e79a9c2e86244e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439186" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O" "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" "computed SMILES=OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_G.mzML" "standard=779: MALTOSE" "retention time=3.6378013" "curatr spec id=spec157891" "scan number=1220" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.629817846548048" "computed normalized entropy=0.38362237773435" "computed mass accuracy=0.7407988993666612" "computed mass error=-2.704694999806634E-4" "SPLASH=splash10-0uxr-0497000000-197a01e9a814baad206b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=180.0633881" "pubchem=441036" "SMILES=C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O" "InChI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1" "computed SMILES=OCC1(O)OCC(O)C(O)C1O" "dataset=IROA_PLATE_neg_6_H.mzML" "standard=784: D-PSICOSE" "retention time=1.966267" "curatr spec id=spec90755" "scan number=837" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.1475762357850905" "computed normalized entropy=0.6314177022962355" "computed mass accuracy=5.800592621164701" "computed mass error=-0.0010386255380012699" "SPLASH=splash10-0ab9-9200000000-464901633c930ef18d40" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=152.06847348" "pubchem=439255" "SMILES=C([C@@H](C([C@H](CO)O)O)O)O" "InChI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" "computed SMILES=OCC(O)C(O)C(O)CO" "dataset=IROA_PLATE_neg_6_H.mzML" "standard=785: L-ARABITOL" "retention time=1.4269661" "curatr spec id=spec90718" "scan number=609" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4686947792042266" "computed normalized entropy=0.641194840973823" "computed mass accuracy=8.031482288437761" "computed mass error=-0.0012132355879828083" "SPLASH=splash10-0uki-9600000000-2fa16a980f1f30087657" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_PLATE_neg_6_H.mzML" "standard=787: D-RIBOSE" "retention time=1.3158377" "curatr spec id=spec90709" "scan number=563" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.4104467574999924" "computed normalized entropy=0.6449063196246486" "computed mass accuracy=8.28619123409114" "computed mass error=-0.0012350096749855766" "SPLASH=splash10-0udi-8900000000-50be51d1dcffd9530466" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.363049" "curatr spec id=spec311241" "scan number=1163" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5395926372191975" "computed normalized entropy=0.5228814888380028" "computed mass accuracy=8.38299024448999" "computed mass error=-0.00124943689598922" "SPLASH=splash10-0a4i-9000000000-483845d479b56f7cde20" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.4441297" "curatr spec id=spec311259" "scan number=1208" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.5879506556548202" "computed normalized entropy=0.5493932229709625" "computed mass accuracy=8.582210410724457" "computed mass error=-0.0012791292709835034" "SPLASH=splash10-0a4i-9000000000-0ffb76beea77b1df6546" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.4759735" "curatr spec id=spec311267" "scan number=1226" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.470675668282089" "computed normalized entropy=0.5572731034594444" "computed mass accuracy=8.337968442014969" "computed mass error=-0.0012427267089947236" "SPLASH=splash10-0a4i-9000000000-3df4e314dff181ac660c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.5196063" "curatr spec id=spec311277" "scan number=1251" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8575969900564724" "computed normalized entropy=0.6101439644654129" "computed mass accuracy=5.769711924504289" "computed mass error=-7.560265709685154E-4" "SPLASH=splash10-000i-9100000000-2a7533f8a41fe9d31962" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.5595935" "curatr spec id=spec311285" "scan number=1273" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.444760050681742" "computed normalized entropy=0.5210870400982591" "computed mass accuracy=8.547089484546285" "computed mass error=-0.0012738947429795644" "SPLASH=splash10-0a4i-9000000000-902a4dd9faa499712049" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.570208" "curatr spec id=spec311287" "scan number=1279" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.450557480813416" "computed normalized entropy=0.54964985585398" "computed mass accuracy=8.456410044345409" "computed mass error=-0.0012603796059806882" "SPLASH=splash10-0a4i-9000000000-89e14f5d57ce0e31d185" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=150.05282342" "pubchem=5779" "SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O" "InChI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" "computed SMILES=OCC1OC(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=787: D-RIBOSE" "retention time=2.5819995" "curatr spec id=spec311291" "scan number=1286" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=1.8966044114700265" "computed normalized entropy=0.5967817138145766" "computed mass accuracy=5.589389945137167" "computed mass error=-7.323984509639558E-4" "SPLASH=splash10-000i-9100000000-166ab85807ecd4092f94" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_neg_6_H.mzML" "standard=788: PALATINOSE" "retention time=1.9493462" "curatr spec id=spec90751" "scan number=830" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.53118817679702" "computed normalized entropy=0.7009819215035732" "computed mass accuracy=0.3166921441690778" "computed mass error=-1.0802648597518782E-4" "SPLASH=splash10-0kmr-9600000000-f132cb0e5c74ce820ee8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_H.mzML" "standard=788: PALATINOSE" "retention time=3.3830018" "curatr spec id=spec157629" "scan number=1130" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2950495057252116" "computed normalized entropy=0.5222610217904055" "computed mass accuracy=1.4241639186256632" "computed mass error=-5.129119539901694E-4" "SPLASH=splash10-002k-9600000000-5fc9e584319b0f0e6866" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_H.mzML" "standard=788: PALATINOSE" "retention time=3.3830018" "curatr spec id=spec157630" "scan number=1130" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2950495057252116" "computed normalized entropy=0.5222610217904055" "computed mass accuracy=1.4241639186256632" "computed mass error=-5.129119539901694E-4" "SPLASH=splash10-002k-9600000000-5fc9e584319b0f0e6866" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_PLATE_pos_6_H.mzML" "standard=788: PALATINOSE" "retention time=3.7426788" "curatr spec id=spec157663" "scan number=1250" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.21510716421327" "computed normalized entropy=0.5114854668163004" "computed mass accuracy=1.2333462174423604" "computed mass error=-4.4418913495292145E-4" "SPLASH=splash10-002k-9600000000-fef22d95af170c1b5eb5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=788: PALATINOSE" "retention time=5.2678244" "curatr spec id=spec311699" "scan number=2732" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.239786826045353" "computed normalized entropy=0.6874525662169269" "computed mass accuracy=0.15856122177964196" "computed mass error=-5.408664100059468E-5" "SPLASH=splash10-0kg9-9600000000-5b12396a6e36b43d056d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=788: PALATINOSE" "retention time=5.3543404" "curatr spec id=spec311709" "scan number=2778" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.3106004176686232" "computed normalized entropy=0.6552365821756493" "computed mass accuracy=0.07118422362665278" "computed mass error=-2.4281573018924973E-5" "SPLASH=splash10-0kg9-9600000000-f03ffa2855b2b8162937" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=788: PALATINOSE" "retention time=5.4399793" "curatr spec id=spec311723" "scan number=2821" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2960514553149456" "computed normalized entropy=0.668625512732273" "computed mass accuracy=0.2076458407597384" "computed mass error=-7.082983700001932E-5" "SPLASH=splash10-0kg9-9500000000-a938fcec2c034e7249b9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=342.11621152" "pubchem=439559" "SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O" "InChI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" "computed SMILES=OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O" "dataset=IROA_retest_neg_Mix_97.mzML" "standard=788: PALATINOSE" "retention time=5.673605" "curatr spec id=spec311763" "scan number=2934" "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=35.0" "author=Prasad Phapale" "computed spectral entropy=2.2987984044973895" "computed normalized entropy=0.663293011634369" "computed mass accuracy=0.007705975330260841" "computed mass error=-2.6285770218237303E-6" "SPLASH=splash10-0kg9-9510000000-9daa3eb3325ffbab94a5" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=827.68503356" "pubchem=53480652" "SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(/C=C\CCCCCCCCCCCCC)O" "InChI=InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1" "computed SMILES=OC(=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_192_193_pos.mzML" "standard=193: Cerebroside" "retention time=16.181926" "curatr spec id=spec327319" "scan number=8984" "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=2.194159629250942" "computed normalized entropy=0.5450851994624656" "computed mass accuracy=154607.00242112842" "computed mass error=128.121911666747" "SPLASH=splash10-01q9-0030009010-926f97ae80ba09b734fc" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=827.68503356" "pubchem=53480652" "SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(/C=C\CCCCCCCCCCCCC)O" "InChI=InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1" "computed SMILES=OC(=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_192_193_pos.mzML" "standard=193: Cerebroside" "retention time=16.203067" "curatr spec id=spec327323" "scan number=8996" "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=2.2234990950754603" "computed normalized entropy=0.5408823448594431" "computed mass accuracy=154607.00989863105" "computed mass error=128.12191899654795" "SPLASH=splash10-01q9-0030009000-5e31ae9ae8e65f70e738" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=827.68503356" "pubchem=53480652" "SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(/C=C\CCCCCCCCCCCCC)O" "InChI=InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1" "computed SMILES=OC(=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_192_193_pos.mzML" "standard=193: Cerebroside" "retention time=16.204292" "curatr spec id=spec327324" "scan number=8997" "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=0.04109447715677939" "computed normalized entropy=0.018702902552910555" "computed mass accuracy=150612.0682851986" "computed mass error=128.12210872261892" "SPLASH=splash10-0udi-0000000090-b5afa82d4e9b8cb1e924" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=827.68503356" "pubchem=53480652" "SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(/C=C\CCCCCCCCCCCCC)O" "InChI=InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1" "computed SMILES=OC(=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_192_193_pos.mzML" "standard=193: Cerebroside" "retention time=16.208109" "curatr spec id=spec327325" "scan number=9000" "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=0.09980137079465164" "computed normalized entropy=0.035995735679841136" "computed mass accuracy=147835.10081306146" "computed mass error=128.12118022648997" "SPLASH=splash10-014i-0000000090-a20096c4925796808f9e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=827.68503356" "pubchem=53480652" "SMILES=CCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(/C=C\CCCCCCCCCCCCC)O" "InChI=InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1" "computed SMILES=OC(=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" "dataset=Lipid_192_193_pos.mzML" "standard=193: Cerebroside" "retention time=16.2478" "curatr spec id=spec327334" "scan number=9021" "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=0.0897081859933738" "computed normalized entropy=0.033992511260243115" "computed mass accuracy=150611.97544055496" "computed mass error=128.12201573716288" "SPLASH=splash10-0udi-0000000090-1a125ff42d3748efcbb4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=4.615384615384616"
"monoisotopic mass=583.553971459973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" "computed SMILES=O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=164: N-C18:0 Phytoceramide" "retention time=14.304125" "curatr spec id=spec324196" "scan number=7895" "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=2.0791739885163047" "computed normalized entropy=0.5370875815174184" "computed mass accuracy=2.108641117989748" "computed mass error=0.0012326324570040015" "SPLASH=splash10-014i-1021090000-2ceea3e733cf2be6544e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=583.553971459973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" "computed SMILES=O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=164: N-C18:0 Phytoceramide" "retention time=14.314502" "curatr spec id=spec324198" "scan number=7901" "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=2.031177600289303" "computed normalized entropy=0.5583861140603431" "computed mass accuracy=2.1053019797557284" "computed mass error=0.001230680518006011" "SPLASH=splash10-014i-1021090000-7471564990d7e6803b9c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=583.553971459973" "pubchem=" "SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" "computed SMILES=O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" "computed InChI=InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1" "dataset=Lipid_163_164_pos.mzML" "standard=164: N-C18:0 Phytoceramide" "retention time=14.549963" "curatr spec id=spec324228" "scan number=8032" "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=1.9117486732616098" "computed normalized entropy=0.5421308059446646" "computed mass accuracy=3.0587560691689486" "computed mass error=0.001788035697018131" "SPLASH=splash10-0ue9-4049030000-5d5256d359e62663dcf9" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=158.13067982" "pubchem=8158" "SMILES=CCCCCCCCC(=O)O" "InChI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" "computed SMILES=O=C(O)CCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=104: NONANOATE" "retention time=1.681739" "curatr spec id=spec346420" "scan number=873" "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=1.4814247323934504" "computed normalized entropy=0.5125377828462265" "computed mass accuracy=8.98499710555679" "computed mass error=-0.0014117406440163904" "SPLASH=splash10-0a4i-2900000000-ebe9cb5262b40789cbe1" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=158.13067982" "pubchem=8158" "SMILES=CCCCCCCCC(=O)O" "InChI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" "computed SMILES=O=C(O)CCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=104: NONANOATE" "retention time=5.3686528" "curatr spec id=spec347358" "scan number=3104" "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=1.633017318140174" "computed normalized entropy=0.5649852181398319" "computed mass accuracy=9.571014607104736" "computed mass error=-0.0015038159999960499" "SPLASH=splash10-0a4i-1900000000-64fe49309d916a7693f8" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=186.16197994" "pubchem=8180" "SMILES=CCCCCCCCCCC(=O)O" "InChI=InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)" "computed SMILES=O=C(O)CCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=108: Undecanoic acid" "retention time=1.8635225" "curatr spec id=spec346470" "scan number=986" "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=0.3117698184767567" "computed normalized entropy=0.1151270454107027" "computed mass accuracy=8.66279851652476" "computed mass error=-0.0016039440000099603" "SPLASH=splash10-000i-0900000000-29c4d91334876954269e" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=270.25588033" "pubchem=10465" "SMILES=CCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=101: HEPTADECANOATE" "retention time=5.3292611" "curatr spec id=spec347344" "scan number=3079" "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=0.11118763211498407" "computed normalized entropy=0.04010246136511849" "computed mass accuracy=2.9873150310426877" "computed mass error=-8.043280000151753E-4" "SPLASH=splash10-014i-0090000000-d9720add90f41cf4217a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=270.25588033" "pubchem=10465" "SMILES=CCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=101: HEPTADECANOATE" "retention time=5.5360427" "curatr spec id=spec347400" "scan number=3200" "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=1.0787617517669899" "computed normalized entropy=0.4341256649858554" "computed mass accuracy=3.307242532247859" "computed mass error=-8.904674909899768E-4" "SPLASH=splash10-014i-1090000000-b9d6d9cdb5c25f95481b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=214.19328007" "pubchem=12530" "SMILES=CCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)" "computed SMILES=O=C(O)CCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=107: Tridecanoic acid" "retention time=3.0437488" "curatr spec id=spec346760" "scan number=1707" "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=0.21360859823687714" "computed normalized entropy=0.08596242368102687" "computed mass accuracy=5.986035460083408" "computed mass error=-0.0012761313410010189" "SPLASH=splash10-03di-0090000000-efa35096a1d84348dea2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=242.2245802" "pubchem=13849" "SMILES=CCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" "computed SMILES=O=C(O)CCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=105: Pentadecanoic acid" "retention time=3.9204745" "curatr spec id=spec346962" "scan number=2205" "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=1.368906315766718" "computed normalized entropy=0.4937285882995564" "computed mass accuracy=4.163068582061926" "computed mass error=-0.001004200000011224" "SPLASH=splash10-0006-0090000000-ce1aa3a6956fecb1bc6a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=242.2245802" "pubchem=13849" "SMILES=CCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" "computed SMILES=O=C(O)CCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=105: Pentadecanoic acid" "retention time=4.278227" "curatr spec id=spec347044" "scan number=2418" "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=0.06549545653993016" "computed normalized entropy=0.026357310664172396" "computed mass accuracy=4.460567822739184" "computed mass error=-0.0010759613460038508" "SPLASH=splash10-0006-0090000000-2e364d428fb7c0fdd5ad" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=242.2245802" "pubchem=13849" "SMILES=CCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" "computed SMILES=O=C(O)CCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=105: Pentadecanoic acid" "retention time=4.6864377" "curatr spec id=spec347159" "scan number=2671" "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=1.6242873056514122" "computed normalized entropy=0.5335113597868544" "computed mass accuracy=4.577636162142276" "computed mass error=-0.0011042000000145435" "SPLASH=splash10-0006-0090000000-b0333ddedb774f95bdeb" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=326.31848058" "pubchem=16898" "SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)O" "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)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCCC" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=100: Heneicosanoic acid" "retention time=16.85858" "curatr spec id=spec345870" "scan number=9478" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.7844126611161467" "computed normalized entropy=0.2664047944842148" "computed mass accuracy=1.1505504578774137" "computed mass error=3.742873860232976E-4" "SPLASH=splash10-004i-0009000000-61513a6784ea7643317f" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=354.34978071" "pubchem=17085" "SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)O" "InChI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)" "computed SMILES=O=C(O)CCCCCCCCCCCCCCCCCCCCCC" "dataset=Fatty_acid_mix_Elena_neg_amo_act.mzML" "standard=106: TRICOSANOIC ACID" "retention time=10.198834" "curatr spec id=spec348350" "scan number=5662" "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=0.2817472183798871" "computed normalized entropy=0.12822868508118554" "computed mass accuracy=3.126472018200079" "computed mass error=-0.0011047119999716415" "SPLASH=splash10-0udi-0009000000-e4c1c6f67c8b125403ea" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=88.01604399" "pubchem=1060" "SMILES=CC(=O)C(=O)O" "InChI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" "computed SMILES=O=C(O)C(=O)C" "dataset=Meta_mix_G6P_pyruvate_citrate_glyceraldehye.mzML" "standard=79: PYRUVATE" "retention time=1.0653761" "curatr spec id=spec392023" "scan number=662" "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=33.33" "author=Prasad Phapale" "computed spectral entropy=1.5849619270819582" "computed normalized entropy=0.9847922152429448" "computed mass accuracy=14.664513821736156" "computed mass error=-0.0012759225699880972" "SPLASH=splash10-0avr-9000000000-dc40a6a1b9b166d6e68a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=88.01604399" "pubchem=1060" "SMILES=CC(=O)C(=O)O" "InChI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" "computed SMILES=O=C(O)C(=O)C" "dataset=Meta_mix_G6P_pyruvate_citrate_glyceraldehye.mzML" "standard=79: PYRUVATE" "retention time=1.0997344" "curatr spec id=spec392036" "scan number=686" "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=1.5563371689603918" "computed normalized entropy=0.9670066530286966" "computed mass accuracy=14.576825910767994" "computed mass error=-0.0012682931759826488" "SPLASH=splash10-014i-9000000000-b40ee83023fee85bc0dd" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=747.57780558" "pubchem=15061530" "SMILES=CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" "InChI=InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC" "dataset=STD_MIX_80_98_NEG.mzML" "standard=97: PE(18:0/18:0)" "retention time=20.534285" "curatr spec id=spec2676" "scan number=12058" "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=1.4021071116174146" "computed normalized entropy=0.4471726034429709" "computed mass accuracy=0.19194895311463311" "computed mass error=-1.4330340400192654E-4" "SPLASH=splash10-001i-0090000000-8bfc2bc0271a9d43f8d4" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=747.57780558" "pubchem=15061530" "SMILES=CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" "InChI=InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC" "dataset=STD_MIX_80_98_NEG.mzML" "standard=97: PE(18:0/18:0)" "retention time=20.671842" "curatr spec id=spec2679" "scan number=12139" "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=0.970859157284948" "computed normalized entropy=0.28272066827066344" "computed mass accuracy=0.035948303628430184" "computed mass error=2.6837945029001276E-5" "SPLASH=splash10-001i-0090000000-d89ad1fa61d38a7911d7" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=747.57780558" "pubchem=15061530" "SMILES=CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" "InChI=InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=97: PE(18:0/18:0)" "retention time=19.258983" "curatr spec id=spec346005" "scan number=10802" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.5927099589874973" "computed normalized entropy=0.186500918684126" "computed mass accuracy=2.236508903465255" "computed mass error=0.0016697153699851697" "SPLASH=splash10-001i-0090000000-e3a2fe599b37eebb4c35" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=747.57780558" "pubchem=15061530" "SMILES=CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" "InChI=InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1" "computed SMILES=O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC" "dataset=Lipid_Std_mix_neg_82_99.mzML" "standard=97: PE(18:0/18:0)" "retention time=19.290995" "curatr spec id=spec346008" "scan number=10820" "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=40.0" "author=Prasad Phapale" "computed spectral entropy=0.5845847340511702" "computed normalized entropy=0.18394425181500704" "computed mass accuracy=2.5264456041997305" "computed mass error=0.0018861745970752963" "SPLASH=splash10-001i-0090000000-1d6b704af428b47f8b31" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=121.01974963" "pubchem=5862" "SMILES=C([C@@H](C(=O)O)N)S" "InChI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CS" "dataset=Amino_acid_Std_neg_Cysteine.mzML" "standard=9: L-CYSTEINE" "retention time=4.9922086" "curatr spec id=spec382366" "scan number=3170" "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=0.450080097894324" "computed normalized entropy=0.23129541624150823" "computed mass accuracy=11.120200975137417" "computed mass error=-0.001334547984001233" "SPLASH=splash10-004i-9000000000-cc15d2ef42512e23180c" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=121.01974963" "pubchem=5862" "SMILES=C([C@@H](C(=O)O)N)S" "InChI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CS" "dataset=Amino_acid_Std_neg_Cysteine.mzML" "standard=9: L-CYSTEINE" "retention time=5.0262148" "curatr spec id=spec382370" "scan number=3194" "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=0.45313953356883657" "computed normalized entropy=0.21791405263683283" "computed mass accuracy=10.865908666205284" "computed mass error=-0.00130403040598992" "SPLASH=splash10-004i-9000000000-124be304c430eb70234a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=121.01974963" "pubchem=5862" "SMILES=C([C@@H](C(=O)O)N)S" "InChI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)CS" "dataset=Amino_acid_Std_neg_Cysteine.mzML" "standard=9: L-CYSTEINE" "retention time=5.0600232" "curatr spec id=spec382374" "scan number=3218" "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=0.3273843084927214" "computed normalized entropy=0.18271666153591956" "computed mass accuracy=10.802335613442613" "computed mass error=-0.0012964010119986824" "SPLASH=splash10-004i-9000000000-c780c79e3ac886fde281" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=4: L-ALANINE" "retention time=5.6384052" "curatr spec id=spec353909" "scan number=4115" "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=0.4702310237874666" "computed normalized entropy=0.42802272342824954" "computed mass accuracy=4.9473546283827154" "computed mass error=4.455360000008568E-4" "SPLASH=splash10-0006-9000000000-2bfa636b004f88ce5989" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=4: L-ALANINE" "retention time=5.6546844" "curatr spec id=spec353919" "scan number=4127" "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=1.7468648208284838" "computed normalized entropy=0.7284992137249902" "computed mass accuracy=4.9473546283827154" "computed mass error=4.455360000008568E-4" "SPLASH=splash10-0006-9000000000-ad99af6a99920ea23b17" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std__neg_Alanine.mzML" "standard=4: L-ALANINE" "retention time=5.5668756" "curatr spec id=spec375504" "scan number=3434" "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=1.065593779963789" "computed normalized entropy=0.9699452581726075" "computed mass accuracy=16.43335625325182" "computed mass error=-0.0014467755229929935" "SPLASH=splash10-02ti-9000000000-41eecbbaba19b8b0b536" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std__neg_Alanine.mzML" "standard=4: L-ALANINE" "retention time=5.6007986" "curatr spec id=spec375513" "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=1.0756331741932974" "computed normalized entropy=0.9790835086118772" "computed mass accuracy=16.43335625325182" "computed mass error=-0.0014467755229929935" "SPLASH=splash10-0uxr-9400000000-b26be1c8f3385f90fcc3" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std__pos_Alanine.mzML" "standard=4: L-ALANINE" "retention time=5.6321921" "curatr spec id=spec379032" "scan number=3140" "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=0.3601837637115998" "computed normalized entropy=0.22379475525518158" "computed mass accuracy=4.870964012178093" "computed mass error=4.386565789928909E-4" "SPLASH=splash10-0006-9000000000-4d03da13944be8047580" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std__pos_Alanine.mzML" "standard=4: L-ALANINE" "retention time=5.6732817" "curatr spec id=spec379040" "scan number=3164" "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=0.5990686816825805" "computed normalized entropy=0.3343465972810947" "computed mass accuracy=5.46527466525283" "computed mass error=4.921777509991898E-4" "SPLASH=splash10-0006-9000000000-ec0a755c72502fcaaf4d" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=89.04767846" "pubchem=5950" "SMILES=C[C@@H](C(=O)O)N" "InChI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "computed SMILES=O=C(O)C(N)C" "dataset=Amino_acid_Std__pos_Alanine.mzML" "standard=4: L-ALANINE" "retention time=5.6835547" "curatr spec id=spec379042" "scan number=3170" "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=0.6523820592046405" "computed normalized entropy=0.36410135981349484" "computed mass accuracy=5.740142125624933" "computed mass error=5.169312049986274E-4" "SPLASH=splash10-0006-9000000000-8a4f258945aa1987a2d2" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=Amino_acid_Std_mic_pos.mzML" "standard=14: L-GLUTAMINE" "retention time=6.189637" "curatr spec id=spec354193" "scan number=4521" "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=1.1920010422863043" "computed normalized entropy=0.5176794750878667" "computed mass accuracy=1.7450915859751064" "computed mass error=-2.5666137196367345E-4" "SPLASH=splash10-001i-5900000000-1eab8bf094945b9bfa54" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=Amino_acid_Std_neg_Glutamine.mzML" "standard=14: L-GLUTAMINE" "retention time=5.9778074" "curatr spec id=spec384442" "scan number=3866" "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=2.0360264313440375" "computed normalized entropy=0.7937881601526198" "computed mass accuracy=8.199430910646152" "computed mass error=-0.0011894149969862156" "SPLASH=splash10-05ai-9000000000-3c9d261c8a58f572600b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=Amino_acid_Std_neg_Glutamine.mzML" "standard=14: L-GLUTAMINE" "retention time=5.9862678" "curatr spec id=spec384446" "scan number=3872" "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=2.1455135839842887" "computed normalized entropy=0.7572721583022862" "computed mass accuracy=8.1851214847456" "computed mass error=-0.001187339278970967" "SPLASH=splash10-05ai-9100000000-cb4ebbf0f29a52d07eef" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=Amino_acid_Std_neg_Glutamine.mzML" "standard=14: L-GLUTAMINE" "retention time=6.0213178" "curatr spec id=spec384463" "scan number=3897" "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=1.5420113738272416" "computed normalized entropy=0.8606129339958714" "computed mass accuracy=6.117235064907621" "computed mass error=-7.771945619765575E-4" "SPLASH=splash10-00lr-9200000000-d6f137078856cbd2916a" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=Amino_acid_Std_neg_Glutamine.mzML" "standard=14: L-GLUTAMINE" "retention time=6.0297699" "curatr spec id=spec384467" "scan number=3903" "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=1.778239413839175" "computed normalized entropy=0.8551523946196917" "computed mass accuracy=5.918244961792002" "computed mass error=-7.519130239757033E-4" "SPLASH=splash10-00o0-9200000000-90783a0a0c663001e9d6" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"
"monoisotopic mass=146.06914218" "pubchem=5961" "SMILES=C(CC(=O)N)[C@@H](C(=O)O)N" "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" "computed SMILES=O=C(O)C(N)CCC(=N)O" "dataset=Amino_acid_Std_neg_Glutamine.mzML" "standard=14: L-GLUTAMINE" "retention time=6.0454428" "curatr spec id=spec384474" "scan number=3914" "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=2.0042454350203363" "computed normalized entropy=0.781397663540572" "computed mass accuracy=8.3432442894463" "computed mass error=-0.0012102764889903028" "SPLASH=splash10-0ac0-9100000000-946a1ff770e78eba7bfe" "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_mic_pos.mzML" "standard=11: L-LYSINE" "retention time=10.883304" "curatr spec id=spec356279" "scan number=7967" "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=1.0476508195911962" "computed normalized entropy=0.4369043266716882" "computed mass accuracy=1.226038139443635" "computed mass error=-1.8036568698676092E-4" "SPLASH=splash10-001i-9600000000-65dc5d87491284ff376b" "submitter=Prasad Phapale (EMBL - Metabolomics Core Facility)" "MoNA Rating=5.0"