ACCESSION: MSBNK-BGC_Munich-RP008003
RECORD_TITLE: 3?-Hydroxy-7 Ketolithocholic Acid; 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 80

CH$NAME: 3?-Hydroxy-7 Ketolithocholic Acid
CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.2770
CH$SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O
CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
CH$LINK: CAS 4651-67-6
CH$LINK: CHEBI 82679
CH$LINK: LIPIDMAPS LMST04010150
CH$LINK: PUBCHEM CID:444262
CH$LINK: INCHIKEY DXOCDBGWDZAYRQ-AURDAFMXSA-N
CH$LINK: CHEMSPIDER 392247

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$CHROMATOGRAPHY: RETENTION_TIME 4.972 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 781.5609
MS$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$SPLASH: splash10-053s-6951000000-97165d9d80477600d530
PK$NUM_PEAK: 463
PK$PEAK: m/z int. rel.int.
  49.0077 96 4
  63.1747 50 2
  68.01 36 1
  71.0857 60 3
  72.1716 40 2
  73.0281 62 3
  74.072 44 2
  77.0382 704 36
  77.2118 46 2
  78.0422 50 2
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  79.0537 5838 301
  79.9887 42 2
  81.0694 19354 999
  83.0486 2328 120
  83.0849 4466 230
  84.0522 254 13
  84.1723 40 2
  85.0642 4008 206
  87.0685 64 3
  89.0014 44 2
  89.9974 38 1
  91.0539 3788 195
  92.0572 506 26
  93.0695 10436 538
  94.0143 36 1
  94.0366 42 2
  94.0729 460 23
  94.2143 50 2
  95.0486 996 51
  95.0852 15442 797
  96.0419 62 3
  96.0884 1208 62
  97.0643 1568 80
  97.1007 774 39
  98.0361 68 3
  99.0437 1728 89
  99.0805 174 8
  100.0483 102 5
  100.2604 68 3
  101.0592 1892 97
  103.0545 66 3
  105.0697 7200 371
  106.0727 438 22
  106.2296 50 2
  107.0489 382 19
  107.0851 7528 388
  108.0888 400 20
  109.0642 1774 91
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  110.0692 154 7
  110.1044 688 35
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//