ACCESSION: MSBNK-BGC_Munich-RP027102
RECORD_TITLE: Allocholic Acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-05fr-0019000000-6f1969d3c8b114448045
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  89.0351 74 7
  91.0422 56 5
  123.1157 38 3
  125.2693 44 4
  131.0482 52 5
  136.0297 74 7
  143.0826 40 3
  146.1049 70 6
  147.1167 74 7
  152.9825 38 3
  154.1299 48 4
  159.1159 68 6
  161.1312 186 18
  163.039 66 6
  169.1235 68 6
  172.133 62 6
  177.1275 48 4
  182.0793 36 3
  185.0262 44 4
  185.1369 56 5
  187.1499 36 3
  190.2164 36 3
  193.1241 96 9
  195.1374 60 5
  195.1636 38 3
  197.2024 48 4
  198.2094 38 3
  201.0304 52 5
  205.0858 36 3
  209.1374 36 3
  209.3191 38 3
  210.0095 88 8
  211.1459 44 4
  213.1622 220 21
  214.0714 40 3
  214.2532 42 4
  215.1425 42 4
  217.1535 44 4
  221.1541 46 4
  223.1489 46 4
  223.1688 110 10
  225.161 42 4
  227.1424 54 5
  227.1771 66 6
  229.1594 68 6
  230.037 36 3
  231.1742 178 17
  232.1818 36 3
  233.2248 96 9
  234.1947 48 4
  235.169 52 5
  236.221 52 5
  239.1809 40 3
  241.1758 80 7
  241.1912 50 4
  243.0516 68 6
  243.1766 52 5
  245.1542 156 15
  246.1579 52 5
  247.1683 236 23
  247.985 38 3
  248.1727 66 6
  248.2498 80 7
  249.0914 44 4
  249.1294 40 3
  252.1954 56 5
  252.2657 38 3
  254.2017 42 4
  255.2046 40 3
  259.1686 72 7
  259.1993 60 5
  260.9805 36 3
  261.0634 60 5
  261.9883 64 6
  262.1613 44 4
  263.0439 42 4
  263.1976 82 8
  266.295 62 6
  268.1631 48 4
  270.0778 60 5
  273.1908 76 7
  277.276 40 3
  279.19 74 7
  279.229 86 8
  281.1082 68 6
  289.001 40 3
  290.1512 52 5
  295.2033 48 4
  297.0793 38 3
  299.0636 36 3
  299.2006 82 8
  300.1752 44 4
  300.2104 50 4
  305.1339 80 7
  305.99 52 5
  306.2266 36 3
  307.2874 50 4
  308.1254 70 6
  315.1383 40 3
  316.2089 38 3
  317.0946 36 3
  319.2434 98 9
  325.1226 36 3
  326.2068 48 4
  326.2601 62 6
  331.1315 50 4
  334.2073 36 3
  337.0716 70 6
  337.2512 358 35
  339.2675 104 10
  340.2601 40 3
  345.0394 36 3
  345.1826 64 6
  346.1054 44 4
  347.0955 38 3
  347.1639 42 4
  352.0937 36 3
  355.263 5898 580
  356.2271 86 8
  356.265 1366 134
  357.2638 154 15
  357.9864 40 3
  358.2816 52 5
  361.0573 48 4
  361.0932 40 3
  367.121 78 7
  371.2533 48 4
  372.2879 132 12
  373.2735 10154 999
  374.2781 2314 227
  374.9924 64 6
  375.277 174 17
  376.0441 42 4
  376.2727 76 7
  376.2855 66 6
  386.0083 36 3
  391.2874 94 9
  392.2328 72 7
  402.2676 76 7
  413.2667 36 3
//