MassBank Record: RP006701



 ?-Tauromuricholic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: CID 13955653 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 //