MassBank Record: RP006703



 ?-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: RP006703
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.591 min AC$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$SPLASH: splash10-052r-1977100000-a5a1b313a833792c974e PK$NUM_PEAK: 552 PK$PEAK: m/z int. rel.int. 47.1667 88 12 48.044 42 5 51.9978 36 5 52.039 62 8 57.0551 50 7 60.0449 74 10 61.0677 40 5 61.1458 70 9 62.0603 44 6 62.284 86 12 66.0552 48 6 70.0268 62 8 71.0481 36 5 71.0852 40 5 72.0197 68 9 73.0649 38 5 77.271 44 6 77.9639 36 5 78.0502 42 5 79.0543 144 20 80.0251 46 6 81.0698 1194 170 83.0484 46 6 83.085 356 50 84.0448 44 6 85.0644 1180 168 86.1899 82 11 87.2108 50 7 88.1239 48 6 89.0104 80 11 89.1931 70 9 91.0538 248 35 94.0738 60 8 95.0851 754 107 96.0051 48 6 96.0892 116 16 97.0368 36 5 97.0669 68 9 97.1013 68 9 99.2897 44 6 100.2639 56 7 100.3166 52 7 102.006 82 11 102.0179 62 8 103.0035 66 9 103.1133 40 5 103.3075 50 7 105.0694 440 62 106.037 46 6 106.0719 46 6 106.3264 38 5 107.0461 38 5 107.0846 456 65 108.0115 506 72 108.0589 52 7 108.9944 48 6 109.0186 106 15 109.0625 96 13 109.1011 368 52 109.1979 38 5 110.1052 46 6 111.0798 54 7 111.2321 38 5 112.9894 66 9 114.0502 36 5 114.164 72 10 114.2632 42 5 115.1351 112 15 115.2706 102 14 116.0714 64 9 116.1436 122 17 118.3272 76 10 118.9964 54 7 119.183 36 5 119.2789 50 7 121.1004 132 18 122.1034 64 9 122.1933 36 5 123.0473 40 5 123.0829 82 11 123.1171 100 14 123.2232 74 10 125.0948 92 13 125.2351 36 5 126.0216 4236 604 127.0271 60 8 128.0176 184 26 128.088 40 5 128.9805 52 7 129.1147 62 8 129.2116 50 7 129.9775 48 6 130.2585 42 5 131.0849 126 17 131.225 44 6 131.3165 46 6 133.0337 38 5 133.0661 38 5 133.1011 172 24 133.1792 56 7 133.2167 58 8 135.1166 120 17 136.054 46 6 137.0879 56 7 137.0955 48 6 137.229 44 6 138.0133 62 8 138.2271 48 6 138.2401 50 7 139.0649 50 7 139.1393 78 11 139.1764 56 7 140.0546 68 9 141.0712 54 7 141.3202 50 7 141.9823 38 5 142.9986 102 14 143.0845 196 27 143.1227 56 7 143.1588 76 10 143.279 38 5 144.0908 46 6 144.9853 102 14 145.0838 78 11 145.1009 372 53 146.2446 38 5 147.0361 62 8 147.0828 64 9 147.1166 932 133 147.9455 48 6 148.0246 50 7 148.9957 36 5 149.0958 110 15 149.1323 416 59 149.9715 38 5 149.9912 46 6 150.1323 42 5 150.1395 42 5 150.2411 50 7 151.1038 106 15 151.2478 44 6 152.1165 96 13 152.2115 98 13 153.0696 64 9 153.1263 50 7 153.3141 64 9 154.2505 38 5 154.314 110 15 154.9921 38 5 155.0862 194 27 155.1273 36 5 155.2128 44 6 155.268 44 6 157.0615 54 7 157.1016 428 61 157.3303 68 9 158.0452 44 6 158.1931 40 5 159.1165 1820 259 160.0313 36 5 160.1197 354 50 160.1898 36 5 161.0966 112 15 161.1321 1906 272 162.1349 162 23 163.1111 450 64 163.1472 244 34 163.2029 42 5 164.1147 44 6 164.1487 50 7 164.3017 38 5 165.1299 104 14 165.2117 76 10 168.0234 36 5 168.9777 102 14 169.1001 60 8 170.1065 100 14 171.0817 52 7 171.1169 218 31 172.1201 46 6 172.2479 38 5 173.0957 72 10 173.1322 1008 143 174.0862 50 7 174.0964 36 5 174.9917 60 8 175.0165 76 10 175.112 694 99 175.1333 42 5 175.1476 708 101 176.0654 40 5 176.1143 76 10 176.1502 208 29 177.128 644 91 178.1311 144 20 178.9958 54 7 179.1437 128 18 180.1893 44 6 180.9535 64 9 181.1026 68 9 181.1341 56 7 182.9836 42 5 183.1175 184 26 183.2538 44 6 184.117 60 8 184.1261 40 5 184.3026 46 6 185.0959 46 6 185.1331 836 119 185.2195 54 7 186.1334 84 11 187.0851 36 5 187.1101 98 13 187.1471 574 81 187.2445 54 7 187.9816 50 7 188.0659 70 9 188.258 90 12 189.0518 54 7 189.0801 78 11 189.1278 586 83 189.1585 66 9 189.2868 48 6 189.9892 78 11 190.0312 42 5 190.1308 108 15 190.232 40 5 191.0072 56 7 191.1256 58 8 191.1424 398 56 191.2723 48 6 192.1177 50 7 192.1453 52 7 193.1218 128 18 194.0071 40 5 194.1611 88 12 195.119 132 18 195.2991 42 5 197.1323 368 52 198.0314 80 11 198.1316 46 6 199.1478 1418 202 200.1525 158 22 200.9482 58 8 201.0689 42 5 201.1273 296 42 201.1646 320 45 202.1632 68 9 202.2775 36 5 203.1421 240 34 203.178 88 12 204.1507 66 9 204.1858 70 9 205.1575 64 9 205.2397 58 8 205.9517 58 8 206.0473 82 11 206.1357 44 6 206.2214 54 7 207.0879 66 9 208.0636 2084 297 209.0685 100 14 209.132 628 89 209.3133 86 12 210.024 48 6 210.0568 84 11 210.0648 86 12 210.1353 114 16 211.0194 50 7 211.1489 488 69 211.3457 50 7 212.111 94 13 212.1535 48 6 212.3426 66 9 212.9609 66 9 213.0761 66 9 213.1279 152 21 213.1638 1220 174 214.1666 182 25 215.1239 52 7 215.1415 166 23 215.1792 608 86 216.1437 48 6 216.1866 84 11 216.3226 52 7 217.1582 252 35 217.3015 40 5 218.2626 36 5 219.1496 62 8 221.1337 92 13 221.1534 72 10 222.0819 116 16 222.1327 44 6 222.3281 50 7 223.13 42 5 223.1465 736 105 224.1499 190 27 225.0702 92 13 225.165 470 67 225.2705 38 5 225.9385 54 7 226.1682 100 14 227.144 640 91 227.1798 538 76 227.3225 64 9 228.1449 92 13 228.1831 110 15 228.9668 72 10 229.1596 476 67 229.1948 100 14 230.1624 122 17 230.2307 54 7 231.1052 38 5 231.124 58 8 231.1713 162 23 232.0208 78 11 232.1822 58 8 232.2471 56 7 233.1892 50 7 233.29 64 9 234.107 58 8 234.9582 36 5 235.0141 44 6 235.0501 56 7 235.1498 120 17 235.2369 94 13 235.2479 52 7 235.321 58 8 236.047 42 5 236.0933 134 19 236.27 38 5 237.1629 250 35 238.1593 58 8 238.1795 38 5 238.9919 36 5 239.1003 54 7 239.1787 292 41 240.1864 174 24 240.2922 48 6 240.9671 40 5 241.1592 598 85 241.1981 278 39 242.0032 68 9 242.164 172 24 242.1983 68 9 243.029 50 7 243.1752 294 41 243.2109 52 7 243.3169 68 9 244.1853 46 6 245.0343 62 8 245.067 112 15 245.1538 124 17 245.1809 44 6 245.192 70 9 247.9654 38 5 248.0689 48 6 248.094 100 14 249.1628 180 25 249.1856 62 8 249.2702 50 7 250.0943 62 8 250.2603 44 6 251.1765 234 33 252.0285 48 6 252.1897 104 14 252.9989 70 9 253.0236 38 5 253.1623 44 6 253.1956 396 56 253.2132 64 9 253.2435 38 5 254.0348 56 7 254.2009 124 17 255.038 42 5 255.1767 280 39 255.2105 114 16 256.077 44 6 256.1789 92 13 257.1882 78 11 258.0981 68 9 258.2013 40 5 259.085 56 7 260.0961 44 6 261.0134 44 6 261.1885 38 5 262.1097 98 13 262.9698 62 8 263.1788 360 51 264.1847 144 20 264.3631 50 7 264.9442 36 5 265.0406 56 7 265.0539 58 8 265.1871 114 16 266.2029 80 11 266.2266 72 10 266.9914 56 7 267.176 44 6 267.211 172 24 268.177 40 5 268.2159 56 7 268.9774 94 13 269.1908 176 25 269.2865 36 5 270.1772 58 8 270.1966 110 15 271.2058 114 16 272.2101 36 5 273.0268 110 15 273.145 80 11 274.111 54 7 274.1229 36 5 274.1351 62 8 274.96 62 8 275.1737 50 7 276.1258 88 12 277.1274 42 5 277.1968 258 36 277.287 74 10 278.0448 38 5 278.1978 188 26 279.2111 92 13 279.249 110 15 280.9949 38 5 281.099 72 10 281.1909 296 42 281.2264 116 16 282.1957 52 7 282.2279 96 13 283.2043 110 15 283.2401 92 13 285.2644 38 5 286.0362 74 10 286.1149 52 7 287.2378 42 5 288.1132 78 11 288.125 388 55 289.1719 38 5 290.1258 40 5 290.1617 40 5 291.2105 200 28 292.1756 64 9 293.1912 58 8 293.2283 188 26 294.2296 110 15 295.2059 284 40 295.2403 548 78 295.9521 38 5 296.2091 60 8 296.2474 102 14 296.2642 48 6 297.215 90 12 298.0497 44 6 299.2104 100 14 299.3235 40 5 300.1266 362 51 300.3607 38 5 301.128 80 11 301.1576 40 5 302.1429 110 15 303.2103 62 8 304.1365 100 14 304.1892 70 9 304.9706 66 9 304.9837 40 5 305.3296 102 14 307.2437 200 28 308.2107 56 7 309.2189 90 12 309.2585 1120 159 309.2943 66 9 310.0236 98 13 310.2289 36 5 310.2595 184 26 311.234 142 20 311.2715 50 7 311.9589 78 11 313.256 56 7 314.1433 560 79 315.1212 96 13 315.9609 62 8 316.0386 64 9 316.157 114 16 316.1664 106 15 319.2022 228 32 319.2433 3480 496 320.1316 84 11 320.2454 948 135 320.2726 108 15 320.2953 48 6 321.2489 72 10 325.2538 286 40 325.2997 42 5 326.1468 52 7 326.2583 80 11 327.2704 286 40 327.3057 94 13 328.159 110 15 328.2762 88 12 329.1722 48 6 332.1543 62 8 333.3404 36 5 334.0565 50 7 334.3102 100 14 337.2531 6998 999 338.2552 1892 270 339.0402 46 6 339.2591 220 31 339.9566 44 6 340.1542 72 10 342.1797 120 17 345.0781 96 13 354.1716 82 11 355.2628 3438 490 356.1951 60 8 356.2664 904 129 357.2752 46 6 357.2826 68 9 358.1524 36 5 358.2136 50 7 366.1755 62 8 368.1896 44 6 370.2035 38 5 372.1781 40 5 373.2765 176 25 383.2042 42 5 387.0835 44 6 401.2093 50 7 406.2097 52 7 408.1527 50 7 409.1391 56 7 419.9589 36 5 420.2232 104 14 421.0502 42 5 427.0789 40 5 431.9907 54 7 432.0046 36 5 432.2556 52 7 436.2539 54 7 438.2717 50 7 444.2547 72 10 445.2627 46 6 447.93 62 8 450.2659 232 33 452.2816 44 6 462.268 1882 268 463.1426 36 5 463.2717 378 53 464.268 186 26 480.278 226 32 481.2917 68 9 //