ACCESSION: MSBNK-UFZ-UF422954
RECORD_TITLE: Cholic acid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4229

CH$NAME: Cholic acid
CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.2876
CH$SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 81-25-4
CH$LINK: CHEBI 16359
CH$LINK: KEGG C00695
CH$LINK: LIPIDMAPS LMST04010001
CH$LINK: PUBCHEM CID:221493
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: CHEMSPIDER 192176
CH$LINK: COMPTOX DTXSID6040660

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.581 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 453.2859
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0007-0019000000-0fcb0f6819b05ab63c12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.1601 C13H21O- 1 193.1598 1.36
  205.1602 C14H21O- 1 205.1598 2.05
  233.1911 C16H25O- 1 233.1911 0.02
  249.1861 C16H25O2- 1 249.186 0.28
  251.2015 C16H27O2- 1 251.2017 -0.56
  289.2173 C19H29O2- 1 289.2173 -0.17
  315.268 C22H35O- 1 315.2693 -4.3
  323.2379 C23H31O- 1 323.238 -0.45
  325.2536 C23H33O- 1 325.2537 -0.25
  327.2692 C23H35O- 1 327.2693 -0.51
  333.2803 C22H37O2- 1 333.2799 1.29
  335.2384 C24H31O- 1 335.238 1.08
  341.2486 C23H33O2- 1 341.2486 -0.14
  343.2641 C23H35O2- 1 343.2643 -0.31
  345.2796 C23H37O2- 1 345.2799 -0.83
  351.2317 C24H31O2- 1 351.233 -3.67
  353.2484 C24H33O2- 1 353.2486 -0.61
  361.2753 C23H37O3- 1 361.2748 1.31
  363.2902 C23H39O3- 1 363.2905 -0.71
  369.2438 C24H33O3- 1 369.2435 0.63
  371.2589 C24H35O3- 1 371.2592 -0.76
  387.2543 C24H35O4- 1 387.2541 0.58
  389.2697 C24H37O4- 1 389.2697 -0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  193.1601 9221.6 15
  205.1602 5129.6 8
  233.1911 14222 24
  249.1861 9032 15
  251.2015 60232.8 102
  289.2173 165208 280
  315.268 5124.3 8
  323.2379 21738.6 36
  325.2536 96668 164
  327.2692 109181.2 185
  333.2803 4669.5 7
  335.2384 7740.6 13
  341.2486 39270.8 66
  343.2641 587416.9 999
  345.2796 380676.4 647
  351.2317 11850.3 20
  353.2484 133107.5 226
  361.2753 9598.7 16
  363.2902 29433 50
  369.2438 3413 5
  371.2589 60189.6 102
  387.2543 11352.8 19
  389.2697 30266.8 51
//