ACCESSION: MSBNK-Antwerp_Univ-METOX_N103626_9CB7
RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1036

CH$NAME: Deoxycholic acid
CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.2927
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 83-44-3
CH$LINK: CHEBI 28834
CH$LINK: KEGG C04483
CH$LINK: LIPIDMAPS LMST04010040
CH$LINK: PUBCHEM CID:222528
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: CHEMSPIDER 193196

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 88-1696
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 357.1896
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 546327
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0006-0009000000-6951ff47800783e772fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  327.2647 C23H35O- 1 327.2693 -14.3
  328.2635 C19H36O4- 1 328.2619 4.73
  329.2818 C23H37O- 1 329.285 -9.8
  343.2619 C23H35O2- 1 343.2643 -6.75
  345.2796 C23H37O2- 1 345.2799 -0.76
  346.2894 C23H38O2- 1 346.2877 4.74
  347.2973 C23H39O2- 1 347.2956 4.91
  355.2679 C24H35O2- 1 355.2643 10.31
  356.271 C24H36O2- 1 356.2721 -3.16
  391.2861 C24H39O4- 1 391.2854 1.71
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  327.2647 166.9 2
  328.2635 98.5 1
  329.2818 182.5 2
  343.2619 403.4 4
  345.2796 934.1 11
  346.2894 104.6 1
  347.2973 556.3 6
  355.2679 421.4 5
  356.271 119.7 1
  391.2861 81909.3 999
//