ACCESSION: MSBNK-BGC_Munich-RP006901
RECORD_TITLE: ?-Tauromuricholic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-014j-0000790000-95690e120a745158faba
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  196.0614 60 1
  230.091 70 1
  245.0551 56 1
  247.0052 54 1
  260.1267 66 1
  263.007 58 1
  266.2286 68 1
  285.0598 54 1
  287.9343 56 1
  291.9437 58 1
  294.0196 74 1
  295.242 72 1
  297.2047 62 1
  297.354 70 1
  297.9722 56 1
  301.1827 58 1
  301.9797 56 1
  304.3224 58 1
  306.062 104 1
  309.0219 56 1
  309.0519 64 1
  309.9871 58 1
  324.2111 60 1
  324.3087 60 1
  331.0403 54 1
  332.15 78 1
  332.1765 70 1
  336.2564 64 1
  344.153 58 1
  346.0368 78 1
  348.1558 74 1
  349.0243 96 1
  351.9797 106 2
  355.2553 88 1
  358.2126 88 1
  361.3001 90 1
  362.2261 68 1
  363.0703 80 1
  363.2196 76 1
  366.1033 60 1
  367.3474 76 1
  369.1868 58 1
  369.9936 108 2
  374.3226 60 1
  377.9342 72 1
  377.9542 60 1
  378.2823 70 1
  381.0473 66 1
  383.2353 54 1
  384.2226 62 1
  384.9907 56 1
  386.079 66 1
  386.9816 98 1
  387.2559 78 1
  388.1358 68 1
  388.2557 56 1
  390.0059 84 1
  390.2679 118 2
  395.1022 74 1
  396.2401 54 1
  396.3135 68 1
  399.0975 104 1
  399.2683 74 1
  399.3195 60 1
  401.9478 60 1
  404.2803 76 1
  405.2148 58 1
  405.9489 102 1
  406.0119 86 1
  406.1951 76 1
  406.3422 84 1
  407.9347 116 2
  409.228 62 1
  413.1377 66 1
  413.1589 66 1
  414.3362 58 1
  415.0824 76 1
  415.1983 60 1
  416.1881 70 1
  416.2656 60 1
  417.0162 68 1
  424.1629 54 1
  425.2416 64 1
  426.056 54 1
  432.2281 54 1
  435.2949 70 1
  436.9843 64 1
  438.1572 56 1
  440.3411 58 1
  442.1428 70 1
  443.2957 110 2
  447.3167 60 1
  449.0674 60 1
  453.0486 82 1
  454.0243 56 1
  455.1861 68 1
  456.1708 70 1
  456.284 54 1
  457.1033 72 1
  458.1397 58 1
  459.0396 76 1
  459.9791 104 1
  462.2682 1134 21
  463.2648 154 2
  463.279 112 2
  464.2671 120 2
  465.2021 54 1
  467.9807 70 1
  476.0521 78 1
  476.215 84 1
  477.1752 80 1
  479.0176 86 1
  479.3359 64 1
  480.2781 10318 197
  481.2825 2156 41
  482.0354 92 1
  482.1897 66 1
  482.282 448 8
  483.2814 78 1
  494.1125 54 1
  496.274 68 1
  497.2185 54 1
  497.2488 82 1
  497.2842 58 1
  497.327 120 2
  498.2884 25842 493
  499.2921 6130 117
  500.2922 1750 33
  501.2869 244 4
  502.2964 78 1
  507.1714 58 1
  515.2892 82 1
  516.2992 52294 999
  518.3013 2816 53
  519.2998 518 9
  520.9924 60 1
//