MassBank Record: RP006901



 ?-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: RP006901
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 69

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$CHROMATOGRAPHY: RETENTION_TIME 3.727 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0752 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$SPLASH: splash10-014j-0000790000-95690e120a745158faba PK$NUM_PEAK: 136 PK$PEAK: m/z int. rel.int. 196.0614 60 1 230.091 70 1 245.0551 56 1 247.0052 54 1 260.1267 66 1 263.007 58 1 266.2286 68 1 285.0598 54 1 287.9343 56 1 291.9437 58 1 294.0196 74 1 295.242 72 1 297.2047 62 1 297.354 70 1 297.9722 56 1 301.1827 58 1 301.9797 56 1 304.3224 58 1 306.062 104 1 309.0219 56 1 309.0519 64 1 309.9871 58 1 324.2111 60 1 324.3087 60 1 331.0403 54 1 332.15 78 1 332.1765 70 1 336.2564 64 1 344.153 58 1 346.0368 78 1 348.1558 74 1 349.0243 96 1 351.9797 106 2 355.2553 88 1 358.2126 88 1 361.3001 90 1 362.2261 68 1 363.0703 80 1 363.2196 76 1 366.1033 60 1 367.3474 76 1 369.1868 58 1 369.9936 108 2 374.3226 60 1 377.9342 72 1 377.9542 60 1 378.2823 70 1 381.0473 66 1 383.2353 54 1 384.2226 62 1 384.9907 56 1 386.079 66 1 386.9816 98 1 387.2559 78 1 388.1358 68 1 388.2557 56 1 390.0059 84 1 390.2679 118 2 395.1022 74 1 396.2401 54 1 396.3135 68 1 399.0975 104 1 399.2683 74 1 399.3195 60 1 401.9478 60 1 404.2803 76 1 405.2148 58 1 405.9489 102 1 406.0119 86 1 406.1951 76 1 406.3422 84 1 407.9347 116 2 409.228 62 1 413.1377 66 1 413.1589 66 1 414.3362 58 1 415.0824 76 1 415.1983 60 1 416.1881 70 1 416.2656 60 1 417.0162 68 1 424.1629 54 1 425.2416 64 1 426.056 54 1 432.2281 54 1 435.2949 70 1 436.9843 64 1 438.1572 56 1 440.3411 58 1 442.1428 70 1 443.2957 110 2 447.3167 60 1 449.0674 60 1 453.0486 82 1 454.0243 56 1 455.1861 68 1 456.1708 70 1 456.284 54 1 457.1033 72 1 458.1397 58 1 459.0396 76 1 459.9791 104 1 462.2682 1134 21 463.2648 154 2 463.279 112 2 464.2671 120 2 465.2021 54 1 467.9807 70 1 476.0521 78 1 476.215 84 1 477.1752 80 1 479.0176 86 1 479.3359 64 1 480.2781 10318 197 481.2825 2156 41 482.0354 92 1 482.1897 66 1 482.282 448 8 483.2814 78 1 494.1125 54 1 496.274 68 1 497.2185 54 1 497.2488 82 1 497.2842 58 1 497.327 120 2 498.2884 25842 493 499.2921 6130 117 500.2922 1750 33 501.2869 244 4 502.2964 78 1 507.1714 58 1 515.2892 82 1 516.2992 52294 999 518.3013 2816 53 519.2998 518 9 520.9924 60 1 //