ACCESSION: MSBNK-BGC_Munich-RP007902
RECORD_TITLE: 5?-Cholanic Acid-3?-ol-6-one; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 79

CH$NAME: 5?-Cholanic Acid-3?-ol-6-one
CH$NAME: 5alpha-CHOLANIC ACID-3alpha-OL-6-ONE
CH$NAME: 4-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.2770
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)
CH$LINK: CAS 2393-61-5
CH$LINK: PUBCHEM CID:4579343
CH$LINK: INCHIKEY JWZBXKZZDYMDCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3771956

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$CHROMATOGRAPHY: RETENTION_TIME 4.945 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 781.5613
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
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$SPLASH: splash10-00di-0009000000-3e4f10c723699b39c2f6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  81.0699 232 1
  95.0855 282 1
  159.1164 644 3
  175.1112 402 1
  191.1427 246 1
  193.1228 248 1
  213.1612 252 1
  227.1795 224 1
  235.1694 266 1
  263.1959 234 1
  319.2414 324 1
  337.2531 1528 7
  338.2578 284 1
  355.2622 3940 18
  356.2669 972 4
  372.1937 210 1
  373.2733 207230 999
  374.2768 67506 325
  375.2804 6754 32
  376.2824 456 2
  391.2838 436 2
//