ACCESSION: MSBNK-BGC_Munich-RP006103
RECORD_TITLE: Taurolithocholate; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00fu-3975000000-c45b9be41bc937f693ec
PK$NUM_PEAK: 469
PK$PEAK: m/z int. rel.int.
  55.0987 64 9
  60.0446 74 11
  67.0536 960 147
  69.0694 424 65
  70.0781 76 11
  71.048 86 13
  76.2226 40 6
  78.3488 64 9
  79.054 418 64
  79.1695 56 8
  81.0694 2816 432
  82.0447 80 12
  82.0507 114 17
  82.0738 220 33
  82.2324 50 7
  83.0483 48 7
  83.2399 42 6
  83.2766 86 13
  84.0187 44 6
  84.081 68 10
  85.0646 1958 300
  89.0588 50 7
  91.0551 134 20
  93.0691 522 80
  93.1851 80 12
  94.0428 50 7
  95.0853 1866 286
  97.0642 78 11
  97.1008 44 6
  98.2632 42 6
  99.0782 68 10
  101.0588 54 8
  103.0003 50 7
  103.0909 58 8
  103.3038 54 8
  103.9855 38 5
  104.1317 36 5
  104.1807 52 7
  105.0708 168 25
  105.2243 100 15
  107.0854 952 146
  108.0111 292 44
  108.0896 100 15
  109.0287 50 7
  109.1007 764 117
  111.0172 62 9
  111.0786 106 16
  111.1294 50 7
  111.3139 100 15
  112.031 60 9
  112.2482 52 7
  113.095 42 6
  116.0146 62 9
  116.1499 90 13
  117.0688 92 14
  117.2655 50 7
  118.2527 76 11
  118.2903 60 9
  119.0215 36 5
  119.086 64 9
  119.2644 60 9
  119.3405 104 15
  121.0012 128 19
  121.1002 636 97
  121.1995 40 6
  122.1276 66 10
  123.0814 220 33
  123.1164 138 21
  123.2906 64 9
  124.0152 46 7
  124.1191 84 12
  124.149 40 6
  124.3429 66 10
  126.0218 4268 655
  127.0249 132 20
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  128.2798 84 12
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  135.1171 506 77
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  137.2175 38 5
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  148.1478 50 7
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  149.0955 96 14
  149.1316 1122 172
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  151.227 36 5
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  163.1474 814 125
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  173.133 660 101
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  175.1478 950 145
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  177.1271 1264 194
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  187.3107 64 9
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//