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
//