MassBank Record: MSBNK-BGC_Munich-RP026503
ACCESSION: MSBNK-BGC_Munich-RP026503
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 265
CH$NAME: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE
CH$NAME: 7-Ketodeoxycholic acid
CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C24H38O5
CH$EXACT_MASS: 406.2719
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
CH$LINK: CAS
911-40-0
CH$LINK: CHEBI
16390
CH$LINK: LIPIDMAPS
LMST04010184
CH$LINK: PUBCHEM
CID:188292
CH$LINK: INCHIKEY
RHCPKKNRWFXMAT-RRWYKFPJSA-N
CH$LINK: CHEMSPIDER
163659
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.389 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 389.2686
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0006-2693000000-4871e1be4ad1392199ce
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0538 42 287
81.0692 64 437
83.0853 80 547
83.2937 58 396
93.0702 142 971
95.0858 96 656
105.0692 128 875
109.0255 68 465
109.1013 42 287
119.2217 56 383
143.085 88 602
148.0046 54 369
149.0258 48 328
151.0967 46 314
155.0829 40 273
162.2342 40 273
165.1277 40 273
171.104 44 301
177.0057 40 273
182.106 42 287
185.1308 44 301
187.1468 50 342
193.1184 44 301
195.1213 42 287
197.1327 76 520
198.1324 38 260
199.1458 98 670
201.162 68 465
209.1323 58 396
211.1443 36 246
213.1631 42 287
215.1509 72 492
225.1637 52 355
229.122 52 355
229.1587 76 520
235.1483 64 437
239.1603 40 273
239.1792 54 369
243.1368 146 999
244.1427 130 889
249.1603 52 355
251.1796 40 273
253.1551 38 260
253.1975 52 355
257.0452 38 260
261.1466 40 273
263.1794 102 697
267.1981 52 355
277.1935 42 287
285.1949 38 260
286.1887 42 287
287.1964 56 383
288.0312 54 369
293.2227 36 246
307.2423 70 478
317.2218 68 465
318.2324 66 451
325.222 50 342
352.9985 54 369
353.2476 110 752
354.2432 126 862
371.2478 38 260
//