MassBank Record: RP006502



 ?-Tauromuricholic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: CID 10436568 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 //