MassBank Record: MSBNK-BGC_Munich-RP026502
ACCESSION: MSBNK-BGC_Munich-RP026502
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0udi-0019000000-d4159e83918978a417be
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
83.0815 36 19
104.2349 38 20
112.2602 46 24
165.0877 44 23
172.2243 48 25
199.0607 38 20
199.147 42 22
206.1276 36 19
211.026 40 21
235.1404 46 24
243.1358 68 36
245.1535 140 75
253.1582 68 36
253.2184 72 38
254.1633 52 27
257.2572 42 22
268.1096 88 47
269.9955 36 19
271.1693 232 124
272.1751 76 40
274.2762 46 24
282.1588 38 20
287.1991 42 22
293.1856 40 21
293.2788 62 33
297.1846 46 24
307.2413 94 50
312.1925 48 25
315.0037 48 25
315.1878 36 19
317.2242 64 34
318.2115 36 19
318.2278 54 29
324.2924 36 19
325.255 108 58
328.0415 74 39
335.1386 58 31
335.2369 594 319
336.2435 162 87
340.2369 38 20
345.2153 84 45
350.1529 68 36
351.2265 44 23
353.2472 1860 999
354.2501 514 276
355.9884 42 22
369.2447 40 21
371.2593 878 471
372.2637 164 88
389.2684 562 301
390.2743 130 69
393.1354 38 20
//