ACCESSION: MSBNK-BGC_Munich-RP027101
RECORD_TITLE: Allocholic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 271

CH$NAME: Allocholic Acid
CH$NAME: (4R)-4-[(3R,5R,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 2876-63-3
CH$LINK: CHEBI 81308
CH$LINK: KEGG C17737
CH$LINK: LIPIDMAPS LMST04010092
CH$LINK: PUBCHEM CID:160636
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-PGHAKIONSA-N
CH$LINK: CHEMSPIDER 141151

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.617 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 373.2734
MS$FOCUSED_ION: PRECURSOR_M/Z 409.2949
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00di-0009000000-b242e3f4801f5fd6cf3e
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  96.0807 38 2
  104.1615 80 5
  117.1648 48 3
  128.0105 36 2
  130.998 46 2
  158.0676 46 2
  161.0805 46 2
  162.2926 44 2
  165.056 36 2
  177.0669 52 3
  189.0908 42 2
  191.0466 38 2
  196.0495 42 2
  197.2834 40 2
  208.0979 38 2
  209.092 36 2
  212.2492 56 3
  212.983 36 2
  214.1431 80 5
  228.0289 46 2
  231.1178 38 2
  231.2092 38 2
  238.1159 40 2
  244.1088 42 2
  245.0233 44 2
  251.9991 52 3
  254.1585 46 2
  255.1098 40 2
  256.1926 70 4
  257.2015 42 2
  262.0607 48 3
  267.0336 56 3
  268.2037 48 3
  270.1112 38 2
  270.9877 44 2
  273.0745 44 2
  274.0825 50 3
  278.2836 40 2
  286.0726 72 4
  287.0675 98 6
  294.117 46 2
  295.9768 40 2
  301.9864 38 2
  303.9736 68 4
  304.0253 78 4
  304.1742 68 4
  305.0004 56 3
  311.1784 64 4
  314.2918 36 2
  319.241 36 2
  324.2111 44 2
  336.2567 52 3
  338.2601 40 2
  340.1039 40 2
  346.1704 50 3
  349.1807 54 3
  350.0109 40 2
  355.0504 68 4
  355.2636 1318 84
  356.2686 172 11
  357.2682 60 3
  368.2642 62 3
  372.1826 38 2
  373.2733 15600 999
  374.2771 3948 252
  375.302 38 2
  376.2734 46 2
  379.1742 42 2
  381.2201 38 2
  391.284 1988 127
  391.3069 156 9
  392.285 430 27
  393.2953 102 6
  407.2502 54 3
  409.2935 622 39
  411.1875 40 2
  412.1646 36 2
//