MassBank Record: MSBNK-BGC_Munich-RP026501
ACCESSION: MSBNK-BGC_Munich-RP026501
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-052r-0019200000-ec32d90342a7ccf346d0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
97.0643 76 34
131.2952 46 20
135.0044 48 21
141.0297 70 31
147.0447 38 17
155.065 62 27
199.1314 56 25
205.9705 68 30
207.0646 46 20
207.099 68 30
212.055 36 16
221.0213 40 17
222.1488 36 16
224.1153 64 28
246.1233 36 16
246.1605 38 17
256.1758 48 21
257.1911 38 17
271.1675 70 31
272.1725 72 32
313.0945 56 25
324.0702 36 16
326.1326 46 20
329.2809 68 30
335.2347 182 81
336.2386 64 28
348.1381 68 30
349.0718 44 19
353.2176 42 18
353.2461 806 361
354.2515 152 68
354.2812 54 24
365.0928 42 18
370.0137 64 28
371.2589 580 260
372.2618 282 126
373.1687 64 28
374.2652 72 32
381.2161 54 24
389.2687 2228 999
390.2706 454 203
391.2708 116 52
407.2805 1800 807
409.2804 40 17
//