MassBank Record: RP027103



 Allocholic Acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //