MassBank Record: RP027101



 Allocholic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //