ACCESSION: MSBNK-Antwerp_Univ-METOX_N110026_B8BB
RECORD_TITLE: Ursodeoxycholic 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 1100

CH$NAME: Ursodeoxycholic acid
CH$NAME: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 128-13-2
CH$LINK: CHEBI 9907
CH$LINK: KEGG C07880
CH$LINK: LIPIDMAPS LMST04010033
CH$LINK: PUBCHEM CID:31401
CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N
CH$LINK: CHEMSPIDER 29131

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 117-1446
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min
AC$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$FOCUSED_ION: BASE_PEAK 391.2861
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 146373
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$SPLASH: splash10-0006-0009000000-9e9db8431370acff7e07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0161 C11H3O2- 1 167.0139 13.27
  182.1718 C12H22O- 1 182.1676 22.91
  193.2389 C8H33O4- 1 193.2384 2.3
  221.1525 C14H21O2- 1 221.1547 -10.02
  275.2232 C15H31O4- 1 275.2228 1.51
  325.1784 C21H25O3- 1 325.1809 -7.65
  371.2625 C24H35O3- 1 371.2592 8.93
  373.2817 C24H37O3- 1 373.2748 18.52
  391.2858 C24H39O4- 1 391.2854 1.04
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  167.0161 49 1
  182.1718 45.2 1
  193.2389 48.6 1
  221.1525 134.4 5
  275.2232 28.9 1
  325.1784 192.8 7
  371.2625 44 1
  373.2817 68.9 2
  391.2858 24897.7 999
//