ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID20965925

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
//