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kozo2/msfexp_new.tsv

Created June 5, 2023 06:49
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msfexp_new.tsv
File path File name Title MS1 count MSMS count PRECURSORMZ PRECURSORTYPE Structure rank Total score Databases Formula Ontology InChIKey SMILES
C:\Users\knishida\Desktop\MS-FINDER demo files\2-Deoxycytidine 5-diphosphate Trial 193 Neg.msp 2-Deoxycytidine 5-diphosphate Trial 193 Neg 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE 0 8 386.015991 [M-H]- dCDP 8.0345 HMDB=HMDB0001245,ChEBI=CHEBI:28846;CHEBI:58593,SMPDB=PW_C000962,YMDB=YMDB00916,FooDB=FDB022510,BMDB=BMDB01245,ECMDB=ECMDB01245,PubChem=21122964;150855,PlantCyc=DCDP,BLEXP=BLEXPDB00000000623,COCONUT=CNP0142861 C9H15N3O10P2 Organic pyrophosphates FTDHDKPUHBLBTL-SHYZEUOFSA-N O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2
C:\Users\knishida\Desktop\MS-FINDER demo files\2-Deoxycytidine 5-diphosphate Trial 193 Neg.msp 2-Deoxycytidine 5-diphosphate Trial 193 Neg 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE 0 8 386.015991 [M-H]- UNPD122004 7.1501 UNPD=UNPD122004,COCONUT=CNP0270287 C9H15N3O10P2 Pyrimidine deoxyribonucleoside 3',5'-bisphosphates PIILJQRMNSOCFD-JORGKRSHNA-N O=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)C(OP(=O)(O)O)C2
C:\Users\knishida\Desktop\MS-FINDER demo files\2-Deoxycytidine 5-diphosphate Trial 193 Neg.msp 2-Deoxycytidine 5-diphosphate Trial 193 Neg 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE 0 8 386.015991 [M-H]- 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate 6.4508 DrugBank=DB03641 C9H15N3O10P2 Pyrimidine 2'-deoxyribonucleosides COFNIXBQVWFHTR-GKROBHDKSA-N O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)NP(=O)(O)O)C(O)C2
C:\Users\knishida\Desktop\MS-FINDER demo files\3-indoxyl sulfate Trial 233 Neg.msp 3-indoxyl sulfate Trial 233 Neg 3-Indoxyl sulfate; LC-ESI-QTOF; MS2; CE 0 4 212.002302 [M-H]- -1 C8H7NO4S
C:\Users\knishida\Desktop\MS-FINDER demo files\Phosphoenolpyruvate-Pos.msp Phosphoenolpyruvate-Pos Phospho(enol)pyruvic acid 0 70 168.9897 [M+H]+ -1 C3H5O6P
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ Reserpine 7.5658 HMDB=HMDB0014351,KNApSAcK=C00001763,ChEBI=CHEBI:28487;CHEBI:91839;CHEBI:92652;CHEBI:94619,DrugBank=DB00206,T3DB=T3D2713,STOFF=STOFF_1320,Urine=HMDB0014351,Serum=HMDB0014351,PubChem=5770,UNPD=UNPD120699;UNPD61032;UNPD94372,BLEXP=BLEXPDB00000005052,COCONUT=CNP0215502 C33H40N2O9 Yohimbine alkaloids QEVHRUUCFGRFIF-MDEJGZGSSA-N O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ UNPD69383 7.082 UNPD=UNPD69383,COCONUT=CNP0311292 C33H40N2O9 Corynanthean-type alkaloids RLUTXHROPSJPAN-XFTHXEAONA-N O=C(OC)C1=C(OC)C(OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC3CN4CCC5C6=CC=C(OC)C=C6NC5C4CC13
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ UNPD37021 7.0456 UNPD=UNPD37021,COCONUT=CNP0120490 C33H40N2O9 Beta carbolines MDMGHDFNKNZPAU-KYEBNOFANA-N O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(OC(=O)C)C1OC)C6=CC(OC)=C(OC)C(OC)=C6
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ methoserpidine 7.0088 ChEBI=CHEBI:135848,COCONUT=CNP0074750 C33H40N2O9 Yohimbine alkaloids ULBNWNUHGJLQHO-RWCGCENENA-N O=C(OC1CC2CN3CCC=4C=5C=C(OC)C=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ UNPD205492 6.5567 UNPD=UNPD205492,NPA=NPA015220,COCONUT=CNP0204639 C30H44N2O9S Macrolactams BDIJKIUDWJLNEF-ROBUMCTANA-N O=C(OC1C(=CC(C)C(O)C(OC)CC(C)CC=2C(=O)C(NC(=O)C(=CCCC1OC)C)=C(SC)C(=O)C2OC)C)N
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ 4-({4-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-cyclohexyl-5-hydroxy-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-yl 6.4454 COCONUT=CNP0044378 C33H40N2O9 CKEZCXYLGJTWBY-UHFFFAOYSA-N O=C1C2C=C(C=C(O)C2C(=O)C3C(OC4OC(CO)C(O)C(O)(CCC5CC[NH2+]C(N)C5)C4O)CCCC13)C6CCCCC6
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ epoxypheophorbide a 6.3048 ChEBI=CHEBI:90228 C35H36N4O6 Tetrapyrroles and derivatives ICQNLVYDPRIQAA-UJSYQKIMSA-N O=C(O)CCC1C=2N=C(C=C3NC4(OC4C5=NC(=CC=6NC7=C(C(=O)C(C(=O)OC)C72)C6C)C(=C5C)CC)C(C=C)=C3C)C1C
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ 7-({2-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl}methyl)-5-hydroxy-9,10-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-yl 6.272 COCONUT=CNP0024344 C33H40N2O9 ZVXSJMFVTABVMS-UHFFFAOYSA-N O=C1C2C=C(C=C(O)C2C(=O)C3C(OC4OC(CO)C(O)C(O)C4O)CCCC13)CC5CCCCC5CC6CCC(N)[NH2+]C6
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ 3-[16-acetyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1??,??.1??,??.0?,?]hexacosa-1,5(26),6,8,10(25),13,15(24),16,18,20(23)-decaen-22-yl]propanoic acid 6.2528 COCONUT=CNP0051492 C35H36N4O6 Tetrapyrroles and derivatives FISQKHNKQUPIKO-UHFFFAOYSA-N O=C(O)CCC1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC=6C(C(=O)C(C(=O)OC)C62)=C5C)C(CC)C4C)C(C(=O)C)=C3C)C1C
C:\Users\knishida\Desktop\MS-FINDER demo files\Reserpine Trial 1022 Pos.msp Reserpine Trial 1022 Pos Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 0 26 609.280657 [M+H]+ UNPD166452 6.2348 UNPD=UNPD166452,COCONUT=CNP0296146 C33H40N2O9 P-methoxybenzoic acids and derivatives JAXWQXGHHUWAKY-OTZCPNHCNA-N O=C(OC1CC2N(C(=O)N3C4CCC3CC(OC(=O)C5=CC=C(OC)C(OC)=C5)C4)C(CC2)C1)C6=CC=C(OC)C(OC)=C6
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