MassBank Record: RP006702



 ?-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: RP006702
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.591 min AC$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$SPLASH: splash10-001i-0000900000-8377dc74ff2adbfe1c71 PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 85.0651 204 2 96.0111 94 1 98.2849 90 1 126.0215 2060 22 134.0636 138 1 135.9639 98 1 138.2469 110 1 158.9608 96 1 159.1168 192 2 160.1192 116 1 161.1324 170 1 165.1288 110 1 173.1312 176 1 175.1492 120 1 177.1127 140 1 185.1305 160 1 191.9372 106 1 199.1463 220 2 202.0712 102 1 206.0502 112 1 208.0614 224 2 209.0664 110 1 217.1575 172 1 223.1466 174 1 227.1428 130 1 232.1188 92 1 235.3287 118 1 241.16 146 1 246.09 98 1 251.9738 106 1 255.1759 164 1 265.1965 110 1 270.2929 94 1 271.1624 136 1 274.1016 100 1 289.1214 108 1 290.1465 100 1 295.2341 144 1 300.1306 214 2 302.1391 92 1 303.2237 98 1 309.2208 134 1 309.2613 100 1 310.3084 148 1 311.1763 100 1 311.2341 162 1 314.1424 188 2 316.1637 152 1 317.1617 112 1 319.2413 762 8 320.2474 304 3 325.2511 92 1 336.136 92 1 337.2529 5394 60 338.2554 1094 12 339.2579 234 2 340.1564 150 1 354.1746 98 1 355.2632 4468 49 356.2666 890 9 357.2648 192 2 363.0188 98 1 366.1706 112 1 366.2291 92 1 373.1273 100 1 373.272 552 6 374.2729 130 1 375.9779 102 1 381.9987 104 1 382.2081 156 1 383.0799 96 1 383.2995 100 1 383.3229 92 1 392.0033 148 1 402.1991 92 1 405.0117 98 1 406.3436 96 1 418.2467 92 1 419.2809 90 1 444.0993 108 1 447.1099 94 1 449.3031 98 1 450.1911 94 1 450.2674 1866 20 451.2694 402 4 452.0892 102 1 452.2831 254 2 455.9367 90 1 461.28 126 1 462.2673 35930 399 463.2706 9088 101 464.0715 126 1 464.2677 1972 21 465.2814 188 2 479.199 114 1 479.2416 122 1 479.2661 112 1 479.3145 144 1 479.3377 190 2 480.2776 89768 999 481.2807 27294 303 482.2799 5514 61 483.2834 902 10 498.2891 7310 81 499.2905 2202 24 500.2909 520 5 516.2953 162 1 //