MassBank Record: RP006903



 ?-Tauromuricholic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP006903
RECORD_TITLE: ?-Tauromuricholic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-0a4r-0879100000-e6faa154010b91bbbcfd PK$NUM_PEAK: 414 PK$PEAK: m/z int. rel.int. 60.0445 58 11 70.2524 70 13 77.1234 38 7 81.0696 398 77 82.0626 108 21 82.1445 46 8 82.3108 72 14 83.0855 86 16 85.0645 432 84 91.0595 52 10 95.0853 302 58 96.105 56 10 99.045 38 7 99.0789 86 16 99.2113 56 10 105.0689 212 41 108.0103 234 45 108.3024 66 12 109.0363 50 9 109.0642 36 7 110.1051 94 18 113.2836 50 9 116.1845 42 8 117.2116 92 17 119.0866 62 12 119.1816 54 10 119.1889 54 10 120.1712 36 7 120.2129 36 7 121.2531 46 8 123.118 70 13 124.0973 42 8 125.269 36 7 125.3231 46 8 126.0211 2652 518 127.0157 66 12 127.1974 64 12 128.0182 134 26 128.2911 36 7 129.2488 38 7 129.2875 64 12 131.1437 62 12 131.228 62 12 133.0771 40 7 133.0907 50 9 133.3111 74 14 134.0143 42 8 134.0731 62 12 135.1164 104 20 135.1736 50 9 135.9584 74 14 139.0416 42 8 139.1134 38 7 140.2941 36 7 140.9596 50 9 142.007 64 12 143.0435 68 13 143.0837 94 18 143.1462 46 8 144.306 68 13 145.0552 60 11 145.1002 192 37 146.0007 36 7 146.1004 50 9 147.1057 46 8 147.1175 312 60 147.1501 82 16 147.2695 36 7 147.3115 36 7 148.1203 78 15 148.3574 56 10 149.1321 174 33 149.2331 52 10 150.2107 52 10 150.2343 52 10 150.2981 38 7 151.0109 42 8 151.3049 98 19 153.1858 44 8 154.0367 58 11 154.0703 62 12 154.1315 36 7 154.1436 38 7 155.2448 94 18 156.9971 98 19 157.1011 286 55 157.2469 46 8 157.3313 36 7 158.1018 58 11 158.1982 50 9 159.1162 1584 309 160.0662 50 9 160.1188 116 22 160.1525 82 16 160.3179 40 7 161.0941 48 9 161.1326 874 170 161.341 52 10 162.1361 240 46 162.1514 36 7 163.1101 312 60 163.1501 96 18 163.2047 62 12 163.3447 48 9 164.0385 74 14 164.1144 48 9 164.3081 84 16 165.1272 50 9 165.1825 40 7 169.1009 96 18 170.1043 40 7 171.1168 204 39 171.1653 60 11 171.2815 52 10 172.1571 36 7 173.1323 590 115 173.2034 116 22 174.1358 130 25 174.2191 38 7 174.2674 58 11 175.1117 238 46 175.1474 456 89 176.1153 50 9 177.0952 38 7 177.125 194 37 177.1663 70 13 177.9786 36 7 180.0382 70 13 181.9389 50 9 182.2326 56 10 182.9707 90 17 183.1187 166 32 183.1576 38 7 184.0849 78 15 185.0677 46 8 185.0967 118 23 185.132 806 157 186.0936 36 7 186.1349 118 23 186.2095 36 7 186.3047 62 12 187.149 294 57 188.1227 44 8 188.1513 120 23 189.1053 40 7 189.1276 278 54 189.1631 104 20 189.173 48 9 190.163 46 8 191.1444 258 50 193.1258 42 8 194.2556 36 7 195.1056 42 8 195.1843 36 7 197.0956 40 7 197.133 158 30 199.147 1062 207 200.119 46 8 200.1514 218 42 201.1268 74 14 201.1634 128 25 202.0742 56 10 203.0167 46 8 203.1461 174 33 204.182 88 17 204.2072 40 7 205.1195 42 8 205.1626 88 17 206.0512 56 10 206.1313 40 7 207.1309 42 8 208.0627 1100 214 208.9709 76 14 209.0685 174 33 209.1327 448 87 209.1512 60 11 209.9354 94 18 210.1336 136 26 211.1158 50 9 211.1482 522 101 212.151 68 13 212.3296 74 14 213.0489 62 12 213.0651 40 7 213.1279 268 52 213.1626 664 129 213.2632 94 18 213.3343 98 19 214.0784 56 10 214.1708 96 18 215.0675 50 9 215.1444 226 44 215.1778 178 34 215.3074 40 7 216.0377 48 9 216.1824 128 25 217.1585 268 52 218.051 42 8 218.0861 48 9 218.1745 50 9 218.2369 50 9 219.0809 50 9 220.0638 38 7 221.132 72 14 222.0819 36 7 222.1416 40 7 223.1494 246 48 223.2678 38 7 224.1589 66 12 225.1658 158 30 225.1797 42 8 225.2845 42 8 226.1653 90 17 227.0855 38 7 227.1077 36 7 227.1418 668 130 227.179 364 71 228.1314 80 15 228.1463 108 21 228.1847 162 31 229.1545 82 16 229.1694 64 12 229.1934 48 9 230.1632 100 19 230.1921 56 10 231.063 36 7 231.1717 58 11 231.2264 36 7 233.1887 50 9 234.0768 62 12 234.1912 46 8 235.1541 46 8 236.2802 82 16 236.9839 36 7 237.1632 248 48 238.1617 70 13 239.05 40 7 239.1362 74 14 239.179 148 28 240.0981 66 12 240.1802 96 18 241.1012 80 15 241.1601 332 64 241.1942 172 33 242.1612 76 14 242.1743 52 10 242.1992 52 10 243.0189 40 7 243.1746 88 17 243.3177 36 7 244.1778 38 7 245.1909 52 10 246.0768 68 13 246.1194 58 11 248.0438 58 11 248.2967 46 8 249.1159 72 14 249.1631 82 16 250.975 90 17 251.1793 104 20 251.953 38 7 252.1884 188 36 253.0067 92 17 253.1588 54 10 253.1952 312 60 254.0346 58 11 254.0411 60 11 254.2026 102 19 255.1042 48 9 255.1783 136 26 255.2039 52 10 255.9325 46 8 256.1282 40 7 256.1789 42 8 257.194 60 11 260.0944 56 10 261.9621 48 9 262.0174 44 8 262.1128 116 22 263.18 104 20 263.1944 40 7 263.9805 44 8 263.9928 38 7 264.1825 100 19 264.2714 48 9 265.1966 54 10 265.3054 36 7 266.2738 62 12 267.0868 38 7 267.1716 70 13 267.2137 54 10 269.0833 38 7 269.1926 336 65 270.1816 36 7 270.1997 64 12 271.2077 48 9 272.9671 76 14 274.1109 102 19 277.1926 68 13 278.1406 50 9 279.2154 50 9 280.2186 50 9 281.0848 116 22 281.1891 48 9 282.2421 36 7 284.9722 38 7 285.2419 42 8 286.105 50 9 288.1135 38 7 288.1256 244 47 289.1393 40 7 289.2584 68 13 290.3439 50 9 291.0626 38 7 291.2074 100 19 292.1198 132 25 292.2082 46 8 293.2261 116 22 295.144 42 8 295.2063 100 19 295.2417 266 51 295.9759 50 9 296.2442 48 9 296.311 52 10 298.105 44 8 299.9675 78 15 300.126 152 29 302.1391 130 25 303.1467 72 14 304.2462 72 14 305.1635 52 10 305.1756 50 9 306.151 42 8 307.2409 66 12 308.2491 46 8 308.271 64 12 309.2177 44 8 309.2312 54 10 309.259 646 126 309.3012 48 9 311.2663 44 8 313.2561 66 12 314.1406 198 38 315.1479 120 23 316.1576 70 13 318.1598 60 11 318.2523 48 9 318.277 58 11 319.2424 2344 457 320.2439 434 84 320.944 50 9 321.2521 126 24 324.0648 66 12 325.1012 44 8 325.2499 88 17 326.1385 82 16 326.242 42 8 326.2576 110 21 327.2392 40 7 327.2674 180 35 328.161 64 12 331.9417 72 14 333.9395 48 9 337.2529 5114 999 338.2542 1388 271 339.0621 42 8 339.2575 90 17 339.3309 54 10 340.1551 138 26 342.1753 42 8 342.941 70 13 343.2083 46 8 351.2579 50 9 351.2925 42 8 354.1736 120 23 354.3516 72 14 355.2631 4600 898 356.111 58 11 356.2071 60 11 356.2661 1086 212 357.1974 38 7 357.2725 130 25 363.1217 50 9 366.1743 72 14 368.1946 94 18 369.1245 36 7 370.1845 40 7 373.2716 112 21 374.2709 58 11 379.3164 62 12 380.1948 82 16 382.2044 82 16 383.2047 48 9 389.9476 42 8 396.113 50 9 396.2239 62 12 410.9897 50 9 421.2255 52 10 435.2395 56 10 450.27 66 12 450.3046 38 7 451.2698 96 18 452.2878 36 7 460.2108 50 9 461.1366 52 10 462.2689 1346 262 463.2695 356 69 463.3138 46 8 464.2606 142 27 480.0747 36 7 480.2794 312 60 481.2773 174 33 482.2799 126 24 559.2909 66 12 //