MassBank Record: RP027102



 Allocholic Acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //