ACCESSION: MSBNK-Antwerp_Univ-METOX_N102324_E2CE
RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+
DATE: 2022.04.07
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 1023

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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.2876
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
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

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-537
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 415.2127
MS$FOCUSED_ION: PRECURSOR_M/Z 426.3214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40307
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$SPLASH: splash10-0a4i-0009000000-f822a11da784e1f697e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0964 C4H12N+ 1 74.0964 -0.81
  147.1147 C11H15+ 1 147.1168 -14.22
  149.1333 C11H17+ 1 149.1325 5.47
  159.115 C12H15+ 1 159.1168 -11.75
  161.1305 C12H17+ 1 161.1325 -12.28
  213.1628 C16H21+ 1 213.1638 -4.52
  215.1805 C16H23+ 2 215.1794 4.9
  216.1249 C10H18NO4+ 1 216.123 8.58
  227.1446 C16H19O+ 1 227.143 6.8
  227.1782 C17H23+ 2 227.1794 -5.56
  254.2075 C12H30O5+ 3 254.2088 -5.12
  273.1853 C18H25O2+ 1 273.1849 1.53
  293.2247 C22H29+ 2 293.2264 -5.61
  295.2037 C21H27O+ 1 295.2056 -6.41
  301.2113 C20H29O2+ 1 301.2162 -16.13
  310.2586 C15H36NO5+ 3 310.2588 -0.52
  319.2451 C17H35O5+ 3 319.2479 -8.63
  325.2192 C22H29O2+ 2 325.2162 9.21
  337.2565 C24H33O+ 2 337.2526 11.51
  338.2529 C23H32NO+ 3 338.2478 14.98
  355.2634 C24H35O2+ 2 355.2632 0.76
  356.2663 C24H36O2+ 2 356.271 -13.19
  373.2739 C24H37O3+ 2 373.2737 0.48
  374.2747 C23H36NO3+ 2 374.269 15.21
  391.2813 C24H39O4+ 2 391.2843 -7.63
  426.3219 C24H44NO5+ 1 426.3214 1.15
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  74.0964 111.1 18
  147.1147 228.9 38
  149.1333 128.9 21
  159.115 223.7 37
  161.1305 102 16
  213.1628 123.2 20
  215.1805 28.4 4
  216.1249 92.7 15
  227.1446 133.5 22
  227.1782 38.6 6
  254.2075 66 10
  273.1853 143.1 23
  293.2247 84.2 13
  295.2037 35.8 5
  301.2113 84.9 14
  310.2586 34.4 5
  319.2451 51.1 8
  325.2192 83.7 13
  337.2565 72.9 12
  338.2529 121 20
  355.2634 6007.9 999
  356.2663 616.1 102
  373.2739 2557.5 425
  374.2747 165.7 27
  391.2813 70.3 11
  426.3219 56 9
//