MassBank Record: RP005802



 Taurochenodeoxycholate; 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: RP005802
RECORD_TITLE: Taurochenodeoxycholate; 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 58

CH$NAME: Taurochenodeoxycholate CH$NAME: TAUROCHENODEOXYCHOLIC ACID CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO6S CH$EXACT_MASS: 499.2968 CH$SMILES: C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 CH$LINK: CAS 516-35-8 CH$LINK: CHEBI 16525 CH$LINK: KEGG C05465 CH$LINK: LIPIDMAPS LMST05040005 CH$LINK: PUBCHEM CID:387316 CH$LINK: INCHIKEY BHTRKEVKTKCXOH-BJLOMENOSA-N CH$LINK: CHEMSPIDER 343282
AC$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 4.293 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$FOCUSED_ION: PRECURSOR_M/Z 500.304 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-0000900000-8d43b49971d776eb02e7 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 126.0207 160 1 161.132 202 1 189.1629 238 1 190.169 160 1 200.3165 152 1 201.1625 480 3 208.0626 368 2 215.1771 314 2 274.1109 206 1 276.1259 216 1 287.2484 150 1 288.1271 528 3 300.1264 186 1 302.1412 386 2 314.1418 312 2 316.1537 208 1 321.2595 468 3 328.1578 238 1 339.2679 2496 17 340.2734 502 3 341.2683 148 1 342.1789 246 1 354.1765 416 2 368.1871 272 1 382.2071 536 3 463.035 148 1 463.2777 156 1 463.2927 154 1 463.3362 190 1 464.2825 140398 999 465.2859 47860 340 466.2854 9990 71 467.2827 1158 8 482.2927 5886 41 483.2966 1880 13 484.2937 396 2 //