ACCESSION: MSBNK-BGC_Munich-RP006702
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 67

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$CHROMATOGRAPHY: RETENTION_TIME 3.591 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 516.2986
MS$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$SPLASH: splash10-001i-0000900000-8377dc74ff2adbfe1c71
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  85.0651 204 2
  96.0111 94 1
  98.2849 90 1
  126.0215 2060 22
  134.0636 138 1
  135.9639 98 1
  138.2469 110 1
  158.9608 96 1
  159.1168 192 2
  160.1192 116 1
  161.1324 170 1
  165.1288 110 1
  173.1312 176 1
  175.1492 120 1
  177.1127 140 1
  185.1305 160 1
  191.9372 106 1
  199.1463 220 2
  202.0712 102 1
  206.0502 112 1
  208.0614 224 2
  209.0664 110 1
  217.1575 172 1
  223.1466 174 1
  227.1428 130 1
  232.1188 92 1
  235.3287 118 1
  241.16 146 1
  246.09 98 1
  251.9738 106 1
  255.1759 164 1
  265.1965 110 1
  270.2929 94 1
  271.1624 136 1
  274.1016 100 1
  289.1214 108 1
  290.1465 100 1
  295.2341 144 1
  300.1306 214 2
  302.1391 92 1
  303.2237 98 1
  309.2208 134 1
  309.2613 100 1
  310.3084 148 1
  311.1763 100 1
  311.2341 162 1
  314.1424 188 2
  316.1637 152 1
  317.1617 112 1
  319.2413 762 8
  320.2474 304 3
  325.2511 92 1
  336.136 92 1
  337.2529 5394 60
  338.2554 1094 12
  339.2579 234 2
  340.1564 150 1
  354.1746 98 1
  355.2632 4468 49
  356.2666 890 9
  357.2648 192 2
  363.0188 98 1
  366.1706 112 1
  366.2291 92 1
  373.1273 100 1
  373.272 552 6
  374.2729 130 1
  375.9779 102 1
  381.9987 104 1
  382.2081 156 1
  383.0799 96 1
  383.2995 100 1
  383.3229 92 1
  392.0033 148 1
  402.1991 92 1
  405.0117 98 1
  406.3436 96 1
  418.2467 92 1
  419.2809 90 1
  444.0993 108 1
  447.1099 94 1
  449.3031 98 1
  450.1911 94 1
  450.2674 1866 20
  451.2694 402 4
  452.0892 102 1
  452.2831 254 2
  455.9367 90 1
  461.28 126 1
  462.2673 35930 399
  463.2706 9088 101
  464.0715 126 1
  464.2677 1972 21
  465.2814 188 2
  479.199 114 1
  479.2416 122 1
  479.2661 112 1
  479.3145 144 1
  479.3377 190 2
  480.2776 89768 999
  481.2807 27294 303
  482.2799 5514 61
  483.2834 902 10
  498.2891 7310 81
  499.2905 2202 24
  500.2909 520 5
  516.2953 162 1
//