ACCESSION: MSBNK-BGC_Munich-RP027103
RECORD_TITLE: Allocholic Acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0bta-1893000000-f0bd5f257701be1a54c0
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  69.07 50 65
  81.0697 44 57
  85.0645 88 115
  89.0811 64 84
  92.9968 42 55
  93.0696 192 253
  95.0851 206 271
  105.0047 36 47
  105.0709 116 152
  107.2005 48 63
  109.1067 44 57
  117.0444 50 65
  119.0596 62 81
  121.1004 38 50
  130.0648 44 57
  131.0847 70 92
  133.1002 128 168
  135.1178 46 60
  143.0859 50 65
  147.1159 416 548
  148.121 68 89
  149.1331 98 129
  155.0827 64 84
  159.1171 224 295
  160.0716 50 65
  161.1312 390 513
  167.045 64 84
  167.106 50 65
  169.0995 150 197
  171.1152 232 305
  172.122 44 57
  173.095 44 57
  173.1163 38 50
  173.1329 128 168
  174.1391 84 110
  175.1485 134 176
  176.1515 36 47
  177.1288 36 47
  181.0996 60 79
  183.1104 62 81
  185.1314 202 266
  185.3061 48 63
  187.1076 40 52
  187.1481 146 192
  189.0881 38 50
  189.127 52 68
  191.1399 42 55
  195.1395 138 181
  199.1461 194 255
  200.0379 44 57
  200.1049 70 92
  201.1636 66 86
  205.1218 64 84
  207.1355 38 50
  210.1408 58 76
  211.1467 198 260
  211.1692 46 60
  213.1643 490 645
  214.1675 106 139
  215.1765 52 68
  221.132 48 63
  223.1374 68 89
  223.1501 68 89
  223.1706 80 105
  224.1422 74 97
  225.1624 70 92
  226.1667 56 73
  227.1392 96 126
  227.1732 74 97
  227.1842 72 94
  228.1127 36 47
  229.1582 98 129
  230.1611 38 50
  231.1732 180 237
  232.1782 40 52
  235.1463 52 68
  235.1634 48 63
  237.1587 40 52
  241.1563 74 97
  241.1957 40 52
  242.0813 46 60
  243.0723 48 63
  243.1763 40 52
  245.1301 74 97
  245.153 68 89
  247.169 268 353
  248.1551 48 63
  248.1759 54 71
  249.158 40 52
  249.1699 82 108
  249.1848 58 76
  251.062 36 47
  254.203 108 142
  255.1711 58 76
  259.1683 64 84
  261.1856 126 166
  265.039 44 57
  267.1632 58 76
  277.1995 46 60
  285.1871 44 57
  287.1979 48 63
  289.2132 40 52
  295.2489 44 57
  303.0884 40 52
  309.254 46 60
  319.2412 106 139
  323.1878 42 55
  331.2273 42 55
  337.2521 86 113
  355.0866 84 110
  355.2617 758 999
  356.2684 322 424
  367.0251 40 52
  373.2811 82 108
  391.2009 48 63
//