ACCESSION: MSBNK-BGC_Munich-RP006902
RECORD_TITLE: ?-Tauromuricholic 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 69

CH$NAME: ?-Tauromuricholic acid
CH$NAME: 2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₇S
CH$EXACT_MASS: 515.2917
CH$SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)
CH$LINK: CAS 25696-60-0
CH$LINK: PUBCHEM CID:13955653
CH$LINK: INCHIKEY XSOLDPYUICCHJX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11490617

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$CHROMATOGRAPHY: RETENTION_TIME 3.727 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 516.299
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$SPLASH: splash10-001i-0000900000-e54ce14d20fa315ea76a
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  110.0556 60 1
  125.1393 68 1
  126.0218 506 9
  128.023 64 1
  128.0718 54 1
  139.0767 70 1
  149.132 56 1
  157.1018 66 1
  168.1525 56 1
  168.3325 68 1
  169.1002 56 1
  171.9578 70 1
  173.1337 62 1
  182.9692 62 1
  183.2777 68 1
  195.1143 66 1
  199.1501 66 1
  201.0973 58 1
  203.1542 66 1
  204.0848 66 1
  208.067 196 3
  209.2136 76 1
  211.157 56 1
  212.0545 56 1
  212.9427 54 1
  215.1799 56 1
  216.1212 66 1
  219.1155 106 1
  224.0615 66 1
  227.1795 54 1
  230.9479 76 1
  236.0053 64 1
  236.2624 60 1
  238.1751 68 1
  242.2032 82 1
  244.0936 54 1
  249.0437 66 1
  254.0621 56 1
  254.2205 88 1
  260.1109 58 1
  260.9487 54 1
  260.9563 66 1
  262.2693 68 1
  268.1779 78 1
  268.2141 66 1
  273.1436 82 1
  274.0625 74 1
  274.9724 60 1
  277.9485 94 1
  278.1628 60 1
  281.9807 54 1
  286.3057 84 1
  287.164 56 1
  288.1247 76 1
  289.1494 56 1
  291.077 68 1
  292.1366 64 1
  293.1404 76 1
  297.2593 64 1
  300.9978 66 1
  302.1445 54 1
  304.0765 56 1
  304.3077 58 1
  305.2342 74 1
  307.1888 68 1
  308.3522 80 1
  309.261 80 1
  311.1106 60 1
  314.1385 74 1
  314.9599 92 1
  316.1592 92 1
  316.3302 64 1
  319.2477 178 3
  323.3101 66 1
  326.0348 78 1
  326.3125 94 1
  327.17 56 1
  327.2693 76 1
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  330.1555 70 1
  332.1626 70 1
  333.048 68 1
  337.2529 1920 35
  337.9999 64 1
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  338.2567 254 4
  339.2658 72 1
  339.9483 76 1
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  352.1567 150 2
  355.2631 2194 40
  356.1236 70 1
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  357.1223 80 1
  357.2765 108 2
  358.2099 96 1
  365.0692 86 1
  365.3085 54 1
  366.2407 66 1
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  370.0367 56 1
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  381.949 82 1
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  433.0131 78 1
  436.961 72 1
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  450.2681 216 4
  451.271 68 1
  452.3015 64 1
  452.352 72 1
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  457.9534 76 1
  459.1163 62 1
  461.0769 82 1
  461.1735 56 1
  461.3256 64 1
  462.2676 13498 250
  463.2701 3958 73
  463.9628 88 1
  464.0877 72 1
  464.2704 848 15
  465.2617 78 1
  465.2809 144 2
  466.047 58 1
  471.0793 54 1
  473.1619 60 1
  473.2785 54 1
  475.2577 64 1
  479.0197 68 1
  479.1961 88 1
  479.2271 136 2
  479.2445 92 1
  479.2761 66 1
  479.3045 108 2
  479.3312 124 2
  480.2777 53810 999
  481.2817 13384 248
  482.2805 2896 53
  483.0724 60 1
  483.1099 62 1
  483.2869 276 5
  484.2882 96 1
  495.094 60 1
  497.2661 66 1
  497.3019 62 1
  498.2886 8970 166
  499.2915 2630 48
  500.2906 522 9
  501.1337 54 1
  501.2735 62 1
  501.2909 142 2
  516.2997 1168 21
//