ACCESSION: MSBNK-BGC_Munich-RP006701
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.591 min
AC$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$SPLASH: splash10-001i-0000920000-38fe47c5c70e1ca1b091
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  162.3497 98 1
  186.0137 90 1
  214.1617 94 1
  229.9557 92 1
  237.0623 88 1
  238.1531 86 1
  240.1004 84 1
  240.2337 98 1
  243.2956 120 1
  246.2446 116 1
  264.2174 110 1
  275.0267 106 1
  277.0032 118 1
  279.352 100 1
  283.1049 134 1
  283.9819 92 1
  285.3361 144 1
  291.0996 92 1
  293.0782 86 1
  304.183 98 1
  305.3146 98 1
  309.0794 150 1
  311.1536 110 1
  321.0565 168 2
  332.0711 102 1
  333.2308 94 1
  336.1416 92 1
  337.257 122 1
  339.9564 86 1
  349.1306 88 1
  355.2597 202 2
  359.021 96 1
  366.2604 164 1
  369.2295 88 1
  374.0916 90 1
  374.2871 88 1
  376.1063 86 1
  378.291 120 1
  389.9334 84 1
  390.3525 94 1
  390.9924 92 1
  396.3237 100 1
  398.1897 90 1
  402.1236 100 1
  408.1113 130 1
  411.0558 122 1
  413.2013 86 1
  418.9672 90 1
  425.3063 92 1
  427.0783 86 1
  427.2662 86 1
  427.9547 96 1
  428.013 122 1
  441.0369 102 1
  447.1633 88 1
  449.0598 98 1
  450.2664 346 4
  451.0572 110 1
  451.2631 138 1
  452.1942 90 1
  453.217 108 1
  456.3053 136 1
  462.2671 7088 85
  463.1703 90 1
  463.2688 1438 17
  463.3038 104 1
  464.2647 406 4
  473.1347 86 1
  479.1318 112 1
  479.2396 104 1
  479.2535 144 1
  479.2918 138 1
  479.3079 118 1
  480.2776 83286 999
  481.2811 23440 281
  482.2797 4736 56
  482.9584 92 1
  483.2794 774 9
  484.2751 124 1
  490.032 104 1
  497.2743 170 2
  497.2891 116 1
  497.3257 144 1
  498.2876 40972 491
  499.2907 12152 145
  500.2899 2040 24
  501.2909 384 4
  501.9392 94 1
  502.2861 88 1
  515.2837 88 1
  516.2985 43486 521
  518.2986 2514 30
  519.2986 446 5
//