ACCESSION: MSBNK-BGC_Munich-RP007901
RECORD_TITLE: 5?-Cholanic Acid-3?-ol-6-one; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.945 min
AC$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$SPLASH: splash10-00di-0009000000-8f25023bdf70016285c2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  355.2631 712 4
  373.2736 171680 999
  374.2774 48694 283
  375.2803 5462 31
  376.2864 370 2
  391.2844 80334 467
  393.2908 1776 10
//