MassBank Record: RP006203



 Tauroursodeoxycholic 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: RP006203
RECORD_TITLE: Tauroursodeoxycholic 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 62

CH$NAME: Tauroursodeoxycholic acid CH$NAME: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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: C26H45NO6S CH$EXACT_MASS: 499.2968 CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 CH$LINK: CAS 14605-22-2 CH$LINK: CHEBI 80774 CH$LINK: KEGG C16868 CH$LINK: LIPIDMAPS LMST05040015 CH$LINK: PUBCHEM CID:9848818 CH$LINK: INCHIKEY BHTRKEVKTKCXOH-LBSADWJPSA-N CH$LINK: CHEMSPIDER 8024531
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$CHROMATOGRAPHY: RETENTION_TIME 3.883 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 500.304 MS$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$SPLASH: splash10-11y0-1793000000-6940ae90dd676e0cd8c8 PK$NUM_PEAK: 645 PK$PEAK: m/z int. rel.int. 48.175 44 7 52.0156 36 6 54.1402 44 7 57.3391 56 9 59.0496 68 11 59.9995 56 9 62.1176 60 10 65.0389 50 8 67.9721 40 6 68.3435 86 15 69.0326 88 15 69.0694 350 61 71.0478 38 6 71.1675 62 10 72.9854 50 8 73.1046 56 9 74.0024 38 6 74.0472 42 7 74.3184 78 13 75.0916 46 8 77.0383 120 20 77.229 80 13 78.0189 78 13 78.1399 60 10 81.0693 2120 370 82.0317 38 6 83.04 52 9 83.048 54 9 83.085 848 148 83.1698 58 10 84.0838 92 16 85.0643 996 174 86.0512 40 6 86.0935 50 8 87.0784 50 8 87.1737 36 6 87.2689 88 15 88.2037 50 8 90.1858 40 6 92.1407 40 6 92.1764 38 6 92.3281 46 8 93.008 80 13 93.0578 50 8 93.0692 702 122 93.1299 50 8 94.0259 70 12 94.0567 48 8 95.3542 98 17 96.0687 62 10 96.0886 238 41 96.1495 60 10 97.0647 74 12 97.1005 216 37 98.0713 46 8 99.1377 40 6 99.183 68 11 99.2921 42 7 100.0148 36 6 101.0371 50 8 102.0393 46 8 102.3121 58 10 104.0491 92 16 105.0698 256 44 106.0739 36 6 106.1634 36 6 106.2174 48 8 107.0393 112 19 107.0558 60 10 107.0855 826 144 108.0113 84 14 108.0845 112 19 109.0672 134 23 109.1016 562 98 109.1572 52 9 109.2519 78 13 110.1517 80 13 111.1171 62 10 111.2327 56 9 112.2969 68 11 114.0758 62 10 114.2818 60 10 116.0437 44 7 117.0699 78 13 117.1355 36 6 117.1689 72 12 117.1753 56 9 118.0695 48 8 118.1231 38 6 119.0083 40 6 119.0848 316 55 119.1312 62 10 119.1721 38 6 119.2081 50 8 119.9699 54 9 120.1059 38 6 120.1536 44 7 121.1007 530 92 121.9788 46 8 122.0254 44 7 122.1025 122 21 122.1677 114 19 123.0566 46 8 123.0801 162 28 123.0874 82 14 123.1457 40 6 123.2232 44 7 123.3494 64 11 124.0051 44 7 124.3251 48 8 125.0977 50 8 125.2333 36 6 126.0209 2686 469 127.0197 180 31 127.0371 64 11 127.2488 36 6 128.0155 126 22 128.0382 88 15 128.0667 44 7 128.1417 98 17 129.033 54 9 129.0809 60 10 130.0148 88 15 132.1817 54 9 133.0257 94 16 133.0893 46 8 133.1013 290 50 133.1646 56 9 133.2537 84 14 133.9664 40 6 134.1006 72 12 134.1409 50 8 134.9771 42 7 135.0221 36 6 135.1159 326 56 135.2101 76 13 135.2792 38 6 136.1171 90 15 136.2407 58 10 137.0973 126 22 137.1746 42 7 137.9845 46 8 138.0561 58 10 138.2586 44 7 138.3001 82 14 139.1591 44 7 139.1735 102 17 140.1292 48 8 140.2044 36 6 140.2945 50 8 140.3362 60 10 140.352 42 7 141.0338 64 11 141.0685 46 8 141.0797 42 7 141.1282 46 8 142.0809 70 12 142.2036 40 6 142.2386 60 10 143.0837 56 9 143.2436 52 9 144.0036 42 7 144.1881 84 14 144.9772 72 12 145.0136 54 9 145.1006 432 75 145.9764 52 9 146.1036 134 23 147.0617 88 15 147.1169 888 155 148.0283 46 8 148.0776 58 10 148.12 166 29 149.0131 70 12 149.0231 60 10 149.0464 118 20 149.0951 146 25 149.1324 1026 179 150.135 144 25 150.1657 40 6 151.1105 60 10 151.2065 90 15 151.9553 42 7 151.964 44 7 152.0655 82 14 152.1147 54 9 152.2956 38 6 152.9637 44 7 153.0719 42 7 153.1574 36 6 153.1863 36 6 153.2055 48 8 154.0257 60 10 154.1562 62 10 154.1961 62 10 154.2146 40 6 154.9824 98 17 155.0863 88 15 155.1219 48 8 155.9668 100 17 156.0905 60 10 156.1955 40 6 157.1961 44 7 157.2613 50 8 157.2885 52 9 158.1042 62 10 158.2347 54 9 159.085 84 14 159.1165 1508 263 159.1375 134 23 160.1002 76 13 160.122 58 10 161.0937 156 27 161.1322 1858 324 162.0495 48 8 162.0819 36 6 162.0997 68 11 162.135 188 32 162.1899 82 14 163.0136 60 10 163.0544 70 12 163.1106 938 163 163.1477 578 100 163.9732 54 9 164.1154 134 23 164.1518 54 9 165.0224 64 11 165.0648 66 11 165.1256 186 32 165.1566 74 12 165.1644 74 12 165.2057 58 10 166.0495 40 6 167.0742 98 17 167.1292 48 8 167.2754 96 16 167.9524 62 10 167.9812 44 7 168.2357 36 6 168.325 64 11 169.1002 262 45 171.0454 44 7 171.1157 218 38 171.162 122 21 171.1875 74 12 171.96 52 9 172.0569 56 9 172.116 68 11 172.1451 102 17 172.2472 36 6 172.9615 38 6 173.1333 636 111 173.1872 76 13 174.0892 48 8 174.133 60 10 174.1916 36 6 175.1118 544 95 175.1473 1874 327 175.9963 36 6 176.0512 48 8 176.1154 56 9 176.1496 142 24 176.2711 92 16 176.3195 36 6 177.0775 86 15 177.1265 1624 283 177.1627 126 22 178.0789 36 6 178.1308 126 22 179.1318 50 8 179.1897 50 8 179.9775 50 8 180.0314 96 16 180.048 46 8 180.1342 72 12 180.9895 42 7 181.1036 40 6 181.9552 36 6 182.0443 44 7 182.1065 38 6 182.9634 82 14 183.0399 66 11 183.0764 68 11 183.1162 228 39 184.1193 106 18 184.1599 42 7 185.0792 82 14 185.0942 98 17 185.1321 1040 181 186.1366 50 8 186.1695 82 14 186.2956 36 6 187.051 58 10 187.1118 116 20 187.1346 52 9 187.1479 834 145 187.3208 44 7 188.1175 42 7 188.1515 176 30 189.1271 386 67 189.1491 200 34 189.1636 1412 246 190.0931 50 8 190.1308 100 17 190.1667 376 65 191.1428 718 125 191.177 104 18 191.9471 36 6 192.069 86 15 192.0851 38 6 192.1458 126 22 192.1812 36 6 192.2214 38 6 192.3022 50 8 193.0515 48 8 193.0627 98 17 193.148 36 6 194.0334 36 6 194.0456 64 11 194.1181 38 6 195.062 50 8 195.1162 64 11 195.1368 42 7 196.1726 48 8 197.1317 392 68 198.1335 118 20 199.1475 588 102 199.1736 40 6 199.9572 36 6 200.1507 62 10 200.2241 86 15 201.1633 5718 999 201.9564 56 9 202.0211 70 12 202.1478 62 10 202.1661 946 165 203.1446 526 91 203.1801 600 104 203.318 48 8 203.9826 50 8 204.0869 70 12 204.1788 86 15 204.3128 50 8 205.0349 38 6 205.0622 46 8 205.1561 106 18 205.1891 64 11 206.046 46 8 206.1608 110 19 206.1755 56 9 206.2954 36 6 207.1411 54 9 207.1733 82 14 207.2038 40 6 208.0634 4280 747 209.0498 56 9 209.0649 302 52 209.1311 130 22 209.2164 38 6 209.3268 36 6 210.0251 42 7 210.0632 126 22 211.0545 52 9 211.1267 68 11 211.1475 864 150 211.2856 56 9 212.0211 78 13 212.1499 260 45 213.0751 78 13 213.1634 728 127 213.2504 46 8 214.1655 358 62 215.179 4494 785 216.0131 40 6 216.1816 726 126 216.9853 50 8 217.1592 370 64 217.194 476 83 218.0819 50 8 218.1287 38 6 218.162 128 22 218.1955 100 17 219.0342 50 8 219.0817 44 7 219.1694 44 7 220.0642 80 13 220.1318 86 15 222.0791 296 51 222.1363 48 8 222.3207 48 8 223.075 64 11 223.1368 50 8 223.1476 62 10 223.1635 56 9 223.969 44 7 225.0116 46 8 225.1641 732 127 226.013 88 15 226.172 166 29 226.3221 54 9 227.1388 42 7 227.1783 826 144 227.2172 124 21 227.3324 130 22 228.0397 62 10 228.1813 120 20 229.1584 1418 247 229.1958 908 158 230.1627 156 27 230.2002 98 17 231.1736 444 77 231.211 60 10 232.1154 40 6 232.2277 40 6 234.0787 450 78 234.1026 72 12 235.0829 68 11 235.3213 38 6 236.0021 56 9 236.0971 136 23 236.2011 36 6 236.276 54 9 237.0496 48 8 237.1627 40 6 237.2754 50 8 237.9444 46 8 238.3105 38 6 239.1788 706 123 240.1816 44 7 240.1997 44 7 240.3262 50 8 241.1503 50 8 241.1942 410 71 242.196 88 15 242.3258 38 6 243.1729 870 151 243.2104 940 164 244.2148 212 37 245.1905 288 50 246.2003 48 8 246.2404 44 7 247.1618 50 8 248.0961 392 68 249.2715 42 7 250.1123 202 35 251.0116 46 8 251.1776 212 37 251.3211 58 10 251.338 94 16 252.1028 44 7 252.183 90 15 253.1083 40 6 253.1953 214 37 254.2023 226 39 255.1159 36 6 255.212 80 13 257.1903 742 129 257.2254 60 10 258.0408 36 6 258.0853 36 6 258.1383 116 20 258.1944 68 11 258.23 80 13 259.2062 82 14 259.2608 56 9 259.9577 38 6 259.9809 38 6 260.0974 106 18 260.9719 68 11 261.101 36 6 262.1107 792 138 262.3288 60 10 263.1089 154 26 263.2045 52 9 264.1032 44 7 264.127 62 10 264.2228 48 8 265.1191 56 9 265.1316 88 15 265.1941 230 40 266.2 122 21 267.2078 98 17 268.2145 42 7 268.3263 62 10 269.1894 100 17 269.9738 44 7 270.1131 60 10 271.2059 112 19 272.2136 58 10 273.1271 84 14 273.2115 36 6 273.2275 70 12 274.1131 300 52 274.2857 46 8 275.0343 98 17 275.1167 120 20 275.2143 36 6 275.3042 60 10 276.101 72 12 276.1262 390 68 277.1292 130 22 278.1393 120 20 278.1966 40 6 278.2454 60 10 278.299 60 10 279.0904 38 6 279.2074 74 12 280.2135 162 28 281.1761 50 8 281.1959 64 11 281.2259 130 22 282.2326 60 10 282.2989 42 7 283.2039 236 41 283.2369 68 11 283.32 104 18 285.0358 42 7 285.0791 42 7 285.2288 42 7 285.2562 48 8 286.112 90 15 287.0248 40 6 287.1191 50 8 288.1252 866 151 289.1298 116 20 289.2012 52 9 290.036 78 13 290.1317 42 7 290.9927 44 7 291.1476 56 9 293.0402 38 6 293.1596 54 9 293.1791 44 7 293.2267 68 11 294.1287 38 6 295.2446 214 37 295.3124 42 7 296.0709 44 7 296.1306 42 7 296.2455 52 9 297.0458 50 8 297.2205 114 19 297.2335 74 12 297.2566 486 84 298.2226 92 16 298.2601 132 23 300.1253 414 72 300.1843 46 8 301.1012 92 16 301.1346 38 6 301.1859 66 11 302.1414 862 150 303.1474 96 16 303.944 42 7 304.1367 42 7 304.1554 130 22 307.0779 38 6 308.968 50 8 311.1613 56 9 311.2357 102 17 311.2737 174 30 311.2927 36 6 312.2778 48 8 314.0757 36 6 314.1431 430 75 315.1455 72 12 316.0321 40 6 316.1563 394 68 316.2108 44 7 316.2617 50 8 317.1584 92 16 318.1524 60 10 318.1726 38 6 320.2375 48 8 321.2576 4678 817 322.141 62 10 322.2604 1102 192 323.2707 82 14 324.2759 42 7 325.9671 48 8 326.1054 72 12 326.9712 36 6 328.1553 222 38 329.2705 42 7 330.171 228 39 331.1913 44 7 332.3046 42 7 339.2681 5102 891 340.1608 114 19 340.2733 1452 253 341.1562 44 7 341.2738 110 19 342.1752 214 37 342.2744 150 26 343.1799 94 16 344.1923 88 15 345.0214 38 6 348.2321 54 9 350.1778 72 12 351.9916 38 6 354.174 446 77 355.175 92 16 356.0897 38 6 356.1891 292 51 357.1974 62 10 357.2761 106 18 358.1399 38 6 358.212 38 6 364.1929 52 9 368.1878 354 61 369.1884 50 8 370.1975 84 14 371.2054 36 6 371.2163 40 6 374.2483 36 6 379.0464 56 9 380.0657 78 13 381.1992 46 8 382.2072 236 41 382.2408 48 8 383.201 84 14 384.1619 60 10 394.2071 78 13 401.9916 50 8 406.0129 72 12 408.2175 74 12 410.213 50 8 422.2366 42 7 426.0931 54 9 430.1174 44 7 447.2495 62 10 452.003 68 11 463.1834 42 7 463.2766 38 6 464.2821 1726 301 465.2845 530 92 466.2789 96 16 466.2939 74 12 466.3312 40 6 468.0377 48 8 474.1596 44 7 480.1466 68 11 483.2978 42 7 488.2919 42 7 496.2439 62 10 //