MassBank Record: RP006102



 Taurolithocholate; 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: RP006102
RECORD_TITLE: Taurolithocholate; 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 61

CH$NAME: Taurolithocholate CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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: C26H45NO5S CH$EXACT_MASS: 483.3018 CH$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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 CH$LINK: CAS 516-90-5 CH$LINK: CHEBI 36259 CH$LINK: KEGG C02592 CH$LINK: LIPIDMAPS LMST05040003 CH$LINK: PUBCHEM CID:439763 CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N CH$LINK: CHEMSPIDER 388820
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$CHROMATOGRAPHY: RETENTION_TIME 4.902 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0751 MS$FOCUSED_ION: PRECURSOR_M/Z 484.3091 MS$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$SPLASH: splash10-014i-0000900000-c0298cf84e0f7a35b21b PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 126.0219 726 5 128.0197 134 1 149.1319 222 1 163.1474 144 1 177.1639 152 1 208.0638 476 3 209.0605 134 1 231.1776 146 1 239.1195 148 1 262.1112 306 2 276.1268 590 4 290.1443 358 2 292.1677 130 1 302.1413 606 4 303.1516 130 1 304.1574 372 2 310.1727 162 1 316.1592 414 3 318.1774 148 1 323.2729 3028 23 324.2755 482 3 330.1735 536 4 331.175 156 1 341.2835 8640 66 342.1724 160 1 342.2876 1758 13 343.2904 176 1 344.1882 294 2 345.1881 154 1 356.1871 354 2 358.2025 238 1 370.2049 622 4 384.2206 888 6 385.2257 180 1 386.2252 138 1 386.2403 166 1 465.1353 134 1 465.312 158 1 465.3292 194 1 466.2987 129128 999 467.3017 41530 321 468.3023 9044 69 469.2991 896 6 484.3083 156 1 //