ACCESSION: MSBNK-Antwerp_Univ-METOX_N103628_B8BB
RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 108-1698
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1906
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 282412
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$SPLASH: splash10-0006-0009000000-abc8a4f4771687753b3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0776 C13H10- 1 166.0788 -7.14
  167.0171 C11H3O2- 1 167.0139 19.37
  177.038 C13H5O- 1 177.0346 19.48
  196.0738 C10H12O4- 1 196.0741 -1.32
  227.0715 C14H11O3- 1 227.0714 0.42
  237.1073 C13H17O4- 1 237.1132 -24.94
  285.1863 C19H25O2- 1 285.186 0.94
  298.0474 C23H6O- 1 298.0424 16.6
  312.2362 C18H32O4- 1 312.2306 17.91
  327.2712 C23H35O- 1 327.2693 5.76
  328.2708 C23H36O- 1 328.2772 -19.39
  329.2848 C23H37O- 1 329.285 -0.66
  330.2846 C19H38O4- 2 330.2776 21.38
  343.2628 C23H35O2- 1 343.2643 -4.13
  345.2804 C23H37O2- 1 345.2799 1.31
  346.2835 C23H38O2- 1 346.2877 -12.08
  347.2963 C23H39O2- 1 347.2956 2.24
  355.265 C24H35O2- 1 355.2643 2.05
  356.2722 C24H36O2- 1 356.2721 0.24
  373.2747 C24H37O3- 1 373.2748 -0.33
  391.2864 C24H39O4- 1 391.2854 2.58
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  166.0776 51.3 1
  167.0171 87.5 2
  177.038 43.9 1
  196.0738 93.9 2
  227.0715 40.2 1
  237.1073 42 1
  285.1863 53.2 1
  298.0474 49.7 1
  312.2362 52.2 1
  327.2712 567.9 14
  328.2708 203.6 5
  329.2848 785.3 19
  330.2846 102.9 2
  343.2628 271.1 6
  345.2804 1917.3 47
  346.2835 206.3 5
  347.2963 880.3 21
  355.265 295.7 7
  356.2722 65.1 1
  373.2747 146.4 3
  391.2864 40125.6 999
//