ACCESSION: MSBNK-BGC_Munich-RP007903
RECORD_TITLE: 5?-Cholanic Acid-3?-ol-6-one; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.945 min
AC$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$SPLASH: splash10-0aea-5932000000-aa9b26bff5ff81c45481
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
  44.9974 44 5
  52.0182 60 7
  57.0331 58 7
  60.0438 44 5
  61.1218 130 16
  65.0381 256 31
  66.0548 38 4
  68.0578 204 25
  69.0332 290 36
  69.0693 1580 196
  71.0488 226 28
  71.0854 38 4
  73.0644 46 5
  77.0477 40 4
  79.0058 108 13
  79.0535 1912 238
  79.0971 102 12
  80.0588 42 5
  81.0695 8022 999
  82.2297 38 4
  83.0494 1468 182
  83.0855 1024 127
  85.0642 1650 205
  86.1875 50 6
  90.0918 38 4
  91.0538 1282 159
  91.0635 222 27
  93.0698 3786 471
  94.0738 380 47
  95.0854 7646 952
  96.0884 880 109
  97.0643 466 58
  97.1014 416 51
  98.0682 128 15
  99.044 288 35
  100.0488 110 13
  101.0591 852 106
  101.1743 52 6
  103.0545 78 9
  105.0697 1746 217
  106.073 308 38
  106.214 102 12
  107.0854 2018 251
  109.0643 1020 127
  109.1011 1576 196
  111.081 212 26
  113.059 62 7
  117.0703 150 18
  119.0852 976 121
  120.0213 36 4
  121.0642 418 52
  121.1009 1104 137
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  127.0262 42 5
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//