MassBank Record: RP006902



 ?-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: RP006902
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.727 min AC$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$SPLASH: splash10-001i-0000900000-e54ce14d20fa315ea76a PK$NUM_PEAK: 186 PK$PEAK: m/z int. rel.int. 110.0556 60 1 125.1393 68 1 126.0218 506 9 128.023 64 1 128.0718 54 1 139.0767 70 1 149.132 56 1 157.1018 66 1 168.1525 56 1 168.3325 68 1 169.1002 56 1 171.9578 70 1 173.1337 62 1 182.9692 62 1 183.2777 68 1 195.1143 66 1 199.1501 66 1 201.0973 58 1 203.1542 66 1 204.0848 66 1 208.067 196 3 209.2136 76 1 211.157 56 1 212.0545 56 1 212.9427 54 1 215.1799 56 1 216.1212 66 1 219.1155 106 1 224.0615 66 1 227.1795 54 1 230.9479 76 1 236.0053 64 1 236.2624 60 1 238.1751 68 1 242.2032 82 1 244.0936 54 1 249.0437 66 1 254.0621 56 1 254.2205 88 1 260.1109 58 1 260.9487 54 1 260.9563 66 1 262.2693 68 1 268.1779 78 1 268.2141 66 1 273.1436 82 1 274.0625 74 1 274.9724 60 1 277.9485 94 1 278.1628 60 1 281.9807 54 1 286.3057 84 1 287.164 56 1 288.1247 76 1 289.1494 56 1 291.077 68 1 292.1366 64 1 293.1404 76 1 297.2593 64 1 300.9978 66 1 302.1445 54 1 304.0765 56 1 304.3077 58 1 305.2342 74 1 307.1888 68 1 308.3522 80 1 309.261 80 1 311.1106 60 1 314.1385 74 1 314.9599 92 1 316.1592 92 1 316.3302 64 1 319.2477 178 3 323.3101 66 1 326.0348 78 1 326.3125 94 1 327.17 56 1 327.2693 76 1 329.2386 64 1 330.1555 70 1 332.1626 70 1 333.048 68 1 337.2529 1920 35 337.9999 64 1 338.1808 64 1 338.2567 254 4 339.2658 72 1 339.9483 76 1 340.0737 54 1 344.9743 62 1 345.0805 58 1 346.2233 68 1 347.2196 86 1 350.3272 82 1 352.1567 150 2 355.2631 2194 40 356.1236 70 1 356.2685 294 5 357.1223 80 1 357.2765 108 2 358.2099 96 1 365.0692 86 1 365.3085 54 1 366.2407 66 1 367.3377 66 1 370.0367 56 1 372.9624 64 1 373.2708 64 1 374.3082 62 1 374.95 74 1 378.9405 60 1 380.1163 102 1 380.3362 58 1 381.949 82 1 382.1995 132 2 383.0522 54 1 383.1968 76 1 389.0359 64 1 391.131 56 1 393.2596 62 1 395.1207 64 1 399.0231 58 1 399.0485 74 1 401.09 58 1 402.2432 100 1 402.9885 70 1 404.9798 80 1 407.0859 72 1 408.9698 76 1 418.2622 62 1 428.1475 60 1 432.3187 70 1 433.0131 78 1 436.961 72 1 437.0528 82 1 438.232 60 1 439.091 58 1 444.2808 58 1 450.2681 216 4 451.271 68 1 452.3015 64 1 452.352 72 1 453.0324 58 1 453.2891 58 1 455.2422 68 1 457.9534 76 1 459.1163 62 1 461.0769 82 1 461.1735 56 1 461.3256 64 1 462.2676 13498 250 463.2701 3958 73 463.9628 88 1 464.0877 72 1 464.2704 848 15 465.2617 78 1 465.2809 144 2 466.047 58 1 471.0793 54 1 473.1619 60 1 473.2785 54 1 475.2577 64 1 479.0197 68 1 479.1961 88 1 479.2271 136 2 479.2445 92 1 479.2761 66 1 479.3045 108 2 479.3312 124 2 480.2777 53810 999 481.2817 13384 248 482.2805 2896 53 483.0724 60 1 483.1099 62 1 483.2869 276 5 484.2882 96 1 495.094 60 1 497.2661 66 1 497.3019 62 1 498.2886 8970 166 499.2915 2630 48 500.2906 522 9 501.1337 54 1 501.2735 62 1 501.2909 142 2 516.2997 1168 21 //