MassBank Record: RP005402



 Glycodeoxycholic 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: RP005402
RECORD_TITLE: Glycodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 54

CH$NAME: Glycodeoxycholic acid CH$NAME: 2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO5 CH$EXACT_MASS: 449.3141 CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 CH$LINK: CAS 360-65-6 CH$LINK: PUBCHEM CID:18602029 CH$LINK: INCHIKEY WVULKSPCQVQLCU-XMPMLJJQSA-N CH$LINK: CHEMSPIDER 18525200
AC$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 4.819 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3211 MS$FOCUSED_ION: PRECURSOR_M/Z 450.3214 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: splash10-03di-0000900000-c88cb5f17ad23453d2a7 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 81.0692 434 1 85.0643 506 1 107.0851 852 2 121.1019 490 1 135.1168 1156 3 147.1167 596 1 158.0809 1414 3 161.1325 796 2 172.0979 504 1 175.1475 830 2 189.1624 534 1 201.1634 748 1 203.179 568 1 211.1471 910 2 212.1278 432 1 215.1789 3266 8 216.1829 424 1 224.1272 450 1 225.1644 500 1 229.1576 1146 3 229.1949 1026 2 238.1426 592 1 241.1952 562 1 243.2103 826 2 250.1427 454 1 252.1598 1186 3 257.1882 520 1 264.1606 444 1 266.1754 772 2 278.1745 2238 5 279.176 458 1 280.191 1232 3 292.1915 914 2 304.1913 2774 7 305.1929 394 1 306.2068 1024 2 318.2069 1058 2 320.2238 586 1 321.2578 10482 27 322.2601 1748 4 332.223 1640 4 339.2683 35640 93 340.2717 7484 19 341.2745 760 1 357.2778 516 1 396.2912 1018 2 414.3002 381432 999 415.3039 139006 364 416.3071 18724 49 417.3088 626 1 432.3107 37672 98 433.3144 12336 32 434.3174 1324 3 450.3223 4278 11 //