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
//