MassBank Record: RP006103



 Taurolithocholate; 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: RP006103
RECORD_TITLE: Taurolithocholate; 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 61

CH$NAME: Taurolithocholate CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO5S CH$EXACT_MASS: 483.3018 CH$SMILES: C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 CH$LINK: CAS 516-90-5 CH$LINK: CHEBI 36259 CH$LINK: KEGG C02592 CH$LINK: LIPIDMAPS LMST05040003 CH$LINK: PUBCHEM CID:439763 CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N CH$LINK: CHEMSPIDER 388820
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$CHROMATOGRAPHY: RETENTION_TIME 4.902 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0751 MS$FOCUSED_ION: PRECURSOR_M/Z 484.3091 MS$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$SPLASH: splash10-00fu-3975000000-c45b9be41bc937f693ec PK$NUM_PEAK: 469 PK$PEAK: m/z int. rel.int. 55.0987 64 9 60.0446 74 11 67.0536 960 147 69.0694 424 65 70.0781 76 11 71.048 86 13 76.2226 40 6 78.3488 64 9 79.054 418 64 79.1695 56 8 81.0694 2816 432 82.0447 80 12 82.0507 114 17 82.0738 220 33 82.2324 50 7 83.0483 48 7 83.2399 42 6 83.2766 86 13 84.0187 44 6 84.081 68 10 85.0646 1958 300 89.0588 50 7 91.0551 134 20 93.0691 522 80 93.1851 80 12 94.0428 50 7 95.0853 1866 286 97.0642 78 11 97.1008 44 6 98.2632 42 6 99.0782 68 10 101.0588 54 8 103.0003 50 7 103.0909 58 8 103.3038 54 8 103.9855 38 5 104.1317 36 5 104.1807 52 7 105.0708 168 25 105.2243 100 15 107.0854 952 146 108.0111 292 44 108.0896 100 15 109.0287 50 7 109.1007 764 117 111.0172 62 9 111.0786 106 16 111.1294 50 7 111.3139 100 15 112.031 60 9 112.2482 52 7 113.095 42 6 116.0146 62 9 116.1499 90 13 117.0688 92 14 117.2655 50 7 118.2527 76 11 118.2903 60 9 119.0215 36 5 119.086 64 9 119.2644 60 9 119.3405 104 15 121.0012 128 19 121.1002 636 97 121.1995 40 6 122.1276 66 10 123.0814 220 33 123.1164 138 21 123.2906 64 9 124.0152 46 7 124.1191 84 12 124.149 40 6 124.3429 66 10 126.0218 4268 655 127.0249 132 20 127.9852 80 12 128.0183 152 23 128.2798 84 12 129.0075 80 12 130.9856 40 6 131.0843 66 10 131.1508 48 7 132.0328 42 6 133.1001 160 24 135.0439 42 6 135.0753 52 7 135.1171 506 77 136.1196 128 19 136.2469 44 6 137.0293 42 6 137.1337 42 6 137.2175 38 5 137.9983 44 6 139.1091 48 7 139.273 40 6 142.1565 38 5 142.2559 42 6 143.0117 60 9 143.3174 50 7 144.1988 36 5 145.0039 86 13 145.1004 266 40 146.0627 36 5 147.1174 442 67 148.1198 162 24 148.1478 50 7 148.2079 52 7 148.3222 40 6 149.0549 70 10 149.0955 96 14 149.1316 1122 172 149.9935 64 9 150.1361 108 16 151.1103 404 62 151.1486 174 26 151.227 36 5 151.2855 64 9 152.1145 66 10 152.1768 40 6 153.1142 98 15 153.1383 36 5 153.1608 56 8 153.1922 60 9 153.3164 44 6 154.1842 66 10 155.3142 68 10 156.117 52 7 157.1013 198 30 158.109 50 7 158.2011 38 5 158.9781 50 7 159.1161 984 151 160.0927 98 15 160.1208 46 7 160.1322 50 7 160.2214 140 21 161.1062 58 8 161.1324 834 128 161.1748 52 7 161.3075 62 9 161.9835 46 7 162.1357 108 16 163.0881 44 6 163.1113 370 56 163.1474 814 125 163.1736 48 7 163.239 60 9 164.0105 44 6 164.0287 58 8 164.0365 96 14 164.1532 114 17 165.1297 266 40 165.2631 38 5 168.9727 102 15 169.1003 42 6 170.0144 58 8 171.1149 134 20 171.186 42 6 171.2883 56 8 173.0755 60 9 173.1041 38 5 173.133 660 101 174.0842 36 5 174.1377 52 7 174.2414 36 5 174.2987 36 5 175.0792 66 10 175.1115 82 12 175.1478 950 145 175.1828 72 11 176.0154 44 6 176.1511 98 15 176.3291 42 6 177.1271 1264 194 177.1637 958 147 178.0968 36 5 178.1298 258 39 178.1656 94 14 179.1434 122 18 179.1692 38 5 180.032 184 28 180.1451 46 7 180.2121 56 8 180.3278 50 7 180.9945 36 5 181.0662 54 8 182.1887 38 5 183.0153 48 7 183.1142 36 5 183.9876 102 15 185.0562 50 7 185.1339 356 54 185.3151 60 9 186.0155 106 16 186.1357 56 8 187.1476 1060 162 187.3107 64 9 188.1509 82 12 188.2265 86 13 188.2443 86 13 189.1292 96 14 189.1638 1314 201 190.1168 40 6 190.1658 288 44 191.1125 58 8 191.1426 806 123 192.1467 70 10 192.1838 62 9 193.0512 46 7 193.1456 38 5 194.0394 40 6 196.1798 44 6 197.0781 42 6 197.1651 68 10 199.0306 66 10 199.0894 38 5 199.1484 364 55 199.1707 56 8 200.1218 42 6 200.1488 66 10 201.163 832 127 202.1375 60 9 202.1648 98 15 203.0804 44 6 203.1413 208 31 203.179 778 119 203.2831 46 7 203.3377 40 6 203.9513 40 6 204.1863 116 17 205.0974 48 7 205.1568 498 76 205.1995 114 17 206.0461 72 11 206.1614 104 15 206.2619 46 7 207.1536 40 6 207.1746 82 12 208.0632 1472 226 208.1787 74 11 209.0645 116 17 211.0717 38 5 211.0787 56 8 211.9882 38 5 212.1482 36 5 212.2128 56 8 213.1635 1822 279 213.9433 36 5 214.1676 256 39 215.1798 1070 164 215.2015 102 15 215.9743 56 8 216.1842 224 34 216.9979 98 15 217.073 46 7 217.1209 48 7 217.1576 322 49 217.1939 666 102 217.2165 42 6 218.2001 126 19 219.1757 126 19 220.1577 76 11 220.1822 110 16 221.2687 38 5 222.0791 604 92 222.2268 40 6 222.237 42 6 223.0825 156 23 224.0719 64 9 225.1678 80 12 226.1411 42 6 226.1898 64 9 226.9542 102 15 227.179 1162 178 228.0431 68 10 228.1836 378 58 229.1956 834 128 229.2145 58 8 230.012 40 6 230.1961 156 23 231.1736 786 120 231.2098 346 53 232.1838 56 8 232.2163 94 14 233.1882 202 31 234.0118 54 8 234.0563 60 9 234.0794 262 40 235.1283 58 8 236.0685 66 10 236.096 244 37 237.098 80 12 238.0168 36 5 238.0901 134 20 239.1813 84 12 239.3376 50 7 239.9793 64 9 240.157 74 11 241.1948 1048 160 242.0824 42 6 242.1365 36 5 242.1907 82 12 242.2011 178 27 243.0668 52 7 243.1513 48 7 243.2095 340 52 244.2109 60 9 245.191 624 95 245.2272 220 33 246.0771 36 5 246.1346 44 6 246.1955 52 7 246.2317 36 5 247.2068 260 39 248.0935 136 20 249.0968 80 12 249.1813 78 11 250.0883 44 6 250.1076 94 14 251.1151 50 7 253.1949 242 37 253.9556 36 5 254.0042 64 9 254.1976 144 22 254.2257 36 5 255.2087 214 32 257.2121 40 6 257.2213 56 8 257.2715 50 7 258.0061 46 7 258.2278 46 7 259.204 600 92 260.0014 72 11 260.0967 130 19 260.1927 38 5 260.2103 242 37 261.0418 74 11 261.0945 42 6 262.1098 228 35 262.9934 38 5 263.9488 56 8 264.0812 92 14 264.1073 42 6 264.1192 78 11 265.1313 76 11 267.2105 286 43 267.2395 64 9 268.2153 48 7 268.3228 72 11 269.2241 124 19 272.185 50 7 272.2529 54 8 274.1132 144 22 275.1093 42 6 276.1055 38 5 276.1241 496 76 277.1341 40 6 278.1408 74 11 281.1611 36 5 281.222 86 13 283.2377 86 13 283.2692 38 5 283.31 42 6 283.3387 36 5 284.1336 64 9 285.2207 160 24 285.3246 38 5 287.0784 56 8 287.2655 38 5 288.1009 58 8 288.1271 224 34 288.2272 66 10 290.1081 46 7 290.1414 584 89 290.2368 48 7 291.1449 108 16 294.24 62 9 295.2314 64 9 296.2435 38 5 297.2554 168 25 297.9704 90 13 298.1497 62 9 298.2023 40 6 298.2686 68 10 299.2418 44 6 299.273 456 70 300.1282 44 6 300.2458 48 7 301.1108 36 5 301.1393 50 7 301.2722 36 5 302.1425 454 69 302.2487 40 6 303.146 74 11 303.9899 54 8 304.1588 236 36 304.2799 46 7 305.0414 36 5 305.1326 64 9 305.1568 96 14 306.1108 56 8 308.252 60 9 309.2554 36 5 313.2527 114 17 313.2864 64 9 314.1279 44 6 314.172 42 6 314.2907 76 11 316.1568 324 49 316.1802 48 7 318.1596 56 8 318.1747 214 32 318.2182 42 6 319.171 56 8 319.1846 80 12 320.1833 42 6 323.2735 6504 999 324.277 1816 278 324.9872 74 11 325.0566 40 6 325.0843 98 15 325.2604 54 8 325.2831 184 28 326.0929 40 6 327.1327 38 5 327.1616 54 8 329.3086 44 6 330.1757 250 38 331.0216 38 5 331.1745 72 11 331.1896 56 8 332.1334 86 13 332.1621 62 9 332.1894 48 7 333.1109 38 5 333.194 36 5 335.2762 38 5 341.2831 4334 665 342.2871 1514 232 343.2895 162 24 344.189 180 27 345.1885 42 6 356.1916 232 35 358.2045 106 16 359.1982 44 6 370.2049 230 35 371.2025 74 11 372.2081 50 7 372.2216 94 14 382.2136 60 9 384.2169 156 23 385.2217 116 17 385.2548 36 5 386.2385 42 6 390.2578 84 12 396.2187 66 10 410.2366 48 7 414.1854 48 7 417.03 38 5 433.9971 38 5 448.2815 52 7 449.2843 44 6 450.1661 82 12 466.2981 1364 209 466.3399 70 10 467.2996 428 65 468.1007 46 7 468.2941 138 21 468.3063 122 18 //