ACCESSION: MSBNK-BGC_Munich-RP006502
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 65

CH$NAME: ?-Tauromuricholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-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]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₇S
CH$EXACT_MASS: 515.2917
CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)[C@@H](O)[C@@H]3C[C@H](O)CC[C@@]34C)C
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1
CH$LINK: PUBCHEM CID:10436568
CH$LINK: INCHIKEY XSOLDPYUICCHJX-HTWZWKQOSA-N
CH$LINK: CHEMSPIDER 8611992

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$CHROMATOGRAPHY: RETENTION_TIME 3.549 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 516.2985
MS$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$SPLASH: splash10-001i-0000900000-dcdaaf21b1d4a2cf9aa1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  126.0228 798 5
  208.0633 314 2
  241.1931 158 1
  291.3339 160 1
  300.1295 182 1
  315.1472 150 1
  319.2421 496 3
  320.2435 228 1
  337.2528 6094 44
  338.2553 1204 8
  355.2632 7442 53
  356.2668 2136 15
  357.2712 218 1
  368.1824 170 1
  434.9938 172 1
  450.2686 486 3
  452.2865 186 1
  462.2671 31876 230
  463.2707 8166 59
  464.2708 1308 9
  465.2765 198 1
  479.2233 166 1
  479.2756 356 2
  479.2971 316 2
  479.3326 200 1
  480.2779 138068 999
  481.281 47082 340
  482.281 9740 70
  483.2819 1382 9
  484.2826 222 1
  498.2868 2756 19
  499.2938 874 6
//