MassBank Record: RP006003



 Taurodeoxycholate; 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: RP006003
RECORD_TITLE: Taurodeoxycholate; 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 60

CH$NAME: Taurodeoxycholate CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 CH$LINK: CAS 516-50-7 CH$LINK: CHEBI 9410 CH$LINK: LIPIDMAPS LMST05040013 CH$LINK: PUBCHEM CID:2733768 CH$LINK: INCHIKEY AWDRATDZQPNJFN-VAYUFCLWSA-N CH$LINK: CHEMSPIDER 2015539
AC$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 4.401 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 500.3041 MS$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: splash10-0470-1695100000-8e924f1dfb8f529f6106 PK$NUM_PEAK: 863 PK$PEAK: m/z int. rel.int. 45.0086 40 3 46.029 92 8 53.0136 38 3 55.0411 38 3 58.0778 40 3 59.3305 42 3 60.1912 74 6 62.0359 40 3 62.2846 48 4 66.0493 42 3 67.0536 986 89 67.2632 54 4 68.1071 80 7 68.159 66 5 69.1634 80 7 69.2783 48 4 70.138 50 4 70.1595 44 3 72.0078 68 6 73.1623 48 4 75.0897 40 3 75.9787 140 12 77.32 112 10 78.021 58 5 78.0333 46 4 79.0543 562 51 79.1477 36 3 80.0134 40 3 81.0697 2742 249 82.073 112 10 82.2522 50 4 83.0488 198 17 83.0851 1034 93 84.0354 40 3 85.0645 630 57 85.2791 78 7 87.0658 56 5 88.0388 56 5 88.2974 50 4 89.0603 50 4 89.9641 40 3 90.0101 44 3 90.0887 68 6 91.0374 58 5 91.0539 344 31 91.0628 148 13 91.1234 76 6 93.0697 964 87 94.0769 82 7 94.2171 56 5 94.9675 86 7 95.0853 1440 130 95.1436 98 8 96.0524 52 4 96.0553 54 4 96.1598 38 3 96.1878 38 3 96.3377 44 3 97.0645 256 23 97.198 46 4 98.0442 56 5 98.2606 54 4 99.0811 122 11 99.1059 44 3 99.2962 46 4 101.0716 38 3 101.1111 54 4 101.1194 70 6 101.1356 46 4 102.1318 40 3 103.1603 42 3 103.2291 38 3 104.0491 58 5 104.1764 38 3 104.3099 42 3 105.0704 398 36 105.1635 54 4 105.208 76 6 105.338 44 3 105.9901 46 4 106.0137 68 6 106.0738 116 10 107.0852 1494 135 107.9848 58 5 108.0109 252 22 108.0469 58 5 108.0885 172 15 109.1007 1082 98 109.9959 42 3 110.1024 238 21 110.9875 76 6 111.0422 38 3 111.0794 112 10 112.0063 58 5 112.2297 52 4 112.9531 66 5 113.0132 42 3 113.0427 98 8 113.062 44 3 113.1068 40 3 113.9611 36 3 114.1142 60 5 114.1463 40 3 115.1 54 4 115.1941 66 5 115.2062 48 4 115.263 52 4 115.2862 64 5 115.3451 56 5 115.9849 62 5 117.0097 60 5 117.0369 80 7 117.0703 134 12 117.1139 48 4 117.2635 44 3 117.9962 40 3 118.1725 40 3 118.2694 72 6 118.2858 44 3 119.0852 508 46 119.1093 36 3 120.0715 46 4 120.1352 60 5 120.2923 50 4 120.3298 80 7 121.1004 486 44 121.1563 52 4 121.3091 76 6 122.103 176 15 122.2088 52 4 122.2269 36 3 123.0793 146 13 123.0896 50 4 123.1053 44 3 123.1165 216 19 123.1363 66 5 123.2152 54 4 124.0738 36 3 124.2308 48 4 125.0859 50 4 125.0951 324 29 126.022 3376 306 126.9691 64 5 127.0248 190 17 127.266 50 4 128.0185 228 20 128.0425 110 9 129.0759 74 6 129.9879 48 4 130.0073 104 9 130.3306 52 4 130.9957 42 3 131.0106 36 3 131.0383 40 3 131.0879 74 6 131.2746 60 5 132.0185 36 3 132.0357 58 5 132.0808 38 3 132.1569 42 3 132.3115 40 3 132.3221 44 3 132.9598 36 3 133.0096 40 3 133.0274 42 3 133.0674 44 3 133.101 506 45 133.1716 54 4 133.1889 78 7 133.2376 42 3 133.2939 74 6 133.3324 58 5 134.0367 44 3 134.2654 56 5 135.0814 88 7 135.1165 286 25 135.2127 44 3 135.3091 50 4 135.3265 56 5 136.0861 72 6 136.1239 40 3 136.1843 100 9 136.2028 50 4 136.3123 60 5 137.0941 66 5 138.0693 48 4 138.3359 58 5 140.1206 60 5 140.9721 94 8 141.1146 66 5 141.198 50 4 142.119 48 4 142.2213 44 3 142.2957 66 5 143.085 166 15 143.1571 60 5 143.2423 54 4 143.9756 64 5 144.0945 104 9 145.1014 470 42 145.1299 50 4 145.242 52 4 145.3453 166 15 146.039 116 10 146.0968 40 3 146.1086 42 3 146.9758 62 5 147.0775 56 5 147.1168 888 80 148.0322 40 3 148.1202 188 17 148.1712 84 7 148.3577 48 4 149.0374 46 4 149.0969 290 26 149.1325 854 77 149.2906 48 4 149.9634 50 4 149.9977 140 12 150.0091 42 3 150.1003 50 4 150.1092 56 5 150.1335 244 22 150.3301 48 4 151.022 40 3 151.1138 162 14 151.1802 54 4 151.2046 62 5 151.2535 36 3 152.0618 38 3 152.1148 64 5 152.1272 90 8 152.2201 42 3 152.2499 36 3 152.9501 38 3 153.0908 54 4 153.1136 48 4 153.1228 72 6 153.2478 42 3 154.0759 46 4 154.1095 46 4 154.1364 58 5 154.2582 60 5 155.0852 280 25 155.2827 38 3 156.2383 40 3 156.2923 36 3 156.3021 44 3 157.1021 350 31 157.1428 50 4 157.2818 52 4 158.0602 102 9 158.1127 86 7 158.2007 42 3 158.2102 52 4 158.3004 56 5 159.1165 1204 109 160.0719 70 6 160.1203 122 11 160.1477 64 5 161.0969 140 12 161.1322 1958 177 162.0917 54 4 162.1066 38 3 162.1348 182 16 162.1684 86 7 162.1882 42 3 162.2922 48 4 162.9727 40 3 162.9862 48 4 163.1122 440 39 163.1481 628 57 163.2927 36 3 163.3366 40 3 163.9936 50 4 164.1151 78 7 164.9645 98 8 165.0429 50 4 165.0638 56 5 165.1276 40 3 165.1619 48 4 165.2131 38 3 166.0013 60 5 166.171 66 5 166.3473 38 3 166.3587 42 3 166.9925 50 4 167.1735 50 4 167.2411 46 4 168.0259 42 3 168.0559 44 3 168.1336 94 8 168.1762 38 3 169.0546 60 5 169.1017 200 18 170.1217 54 4 170.1311 60 5 170.1507 122 11 170.2134 50 4 170.268 38 3 170.9937 80 7 171.1161 350 31 171.1787 36 3 171.2416 52 4 172.1377 36 3 172.1821 54 4 172.9941 40 3 173.0957 122 11 173.1331 786 71 173.9613 50 4 174.1145 62 5 174.1339 106 9 175.1103 478 43 175.1483 996 90 176.1154 52 4 176.149 102 9 176.1576 82 7 176.1839 36 3 176.2573 82 7 177.0575 76 6 177.1073 48 4 177.1274 694 63 177.1487 64 5 177.1625 222 20 177.3395 56 5 177.3508 42 3 177.9801 44 3 178.059 38 3 178.1308 128 11 178.1705 136 12 178.3136 40 3 179.0634 40 3 179.1066 50 4 179.139 50 4 179.2935 84 7 180.0323 200 18 180.216 48 4 180.3383 56 5 181.0988 78 7 181.2146 82 7 181.2983 102 9 182.078 64 5 182.1867 96 8 182.2515 54 4 183.0173 40 3 183.1147 108 9 183.9707 42 3 183.9921 42 3 184.0553 40 3 184.0633 46 4 184.0833 44 3 184.1216 68 6 184.177 44 3 184.2505 44 3 185.0019 52 4 185.0521 46 4 185.1322 488 44 186.0318 38 3 186.136 96 8 186.1833 60 5 187.1101 84 7 187.1486 1242 112 187.2173 66 5 187.2493 68 6 187.9716 62 5 188.0795 36 3 188.1504 148 13 189.0489 54 4 189.1275 690 62 189.1646 972 88 189.9731 56 5 189.9919 50 4 190.0124 56 5 190.0873 78 7 190.1306 90 8 190.1707 256 23 190.2236 48 4 191.0281 48 4 191.1094 54 4 191.1414 536 48 191.1836 88 7 191.9661 64 5 192.0195 68 6 192.0587 64 5 192.1511 114 10 192.2115 44 3 192.2642 48 4 192.3395 56 5 192.9845 52 4 193.0475 56 5 193.1542 54 4 193.2008 40 3 193.2587 38 3 194.0481 144 13 194.2338 66 5 194.3033 64 5 195.0089 44 3 195.1634 46 4 195.2926 74 6 195.9819 38 3 196.1258 220 19 196.2164 36 3 196.9691 96 8 197.133 338 30 197.1538 84 7 197.2136 44 3 198.0117 38 3 198.0255 38 3 198.0365 38 3 198.0669 70 6 198.1377 76 6 198.2017 74 6 199.0229 40 3 199.0778 58 5 199.1481 528 47 199.2197 40 3 199.9679 40 3 200.0662 44 3 200.0819 42 3 200.137 52 4 200.1504 224 20 200.2614 48 4 201.1636 1992 181 202.0398 62 5 202.0671 46 4 202.1673 390 35 202.2738 38 3 203.0994 86 7 203.1436 1530 139 203.181 804 73 203.9974 56 5 204.111 50 4 204.1261 46 4 204.1457 206 18 204.1854 252 22 205.037 36 3 205.1582 344 31 205.1808 52 4 205.1935 68 6 205.2517 52 4 206.0133 62 5 206.0477 136 12 206.2276 42 3 206.9871 44 3 207.0114 78 7 207.0817 60 5 207.2565 38 3 208.0634 3838 348 208.9784 38 3 209.0688 302 27 209.1333 138 12 209.1881 66 5 209.3048 42 3 210.0448 66 5 210.06 200 18 210.1012 36 3 210.1412 70 6 210.1899 68 6 211.1479 3096 281 212.0698 58 5 212.0968 80 7 212.1512 342 31 213.0262 54 4 213.1632 1020 92 213.2837 112 10 213.9831 38 3 214.1656 312 28 215.1428 316 28 215.1791 6152 559 216.1458 68 6 216.1822 824 74 216.9852 58 5 217.0517 94 8 217.1104 78 7 217.1359 74 6 217.1589 990 89 217.1955 626 56 217.209 118 10 217.998 58 5 218.0667 44 3 218.0806 68 6 218.1208 52 4 218.161 144 13 218.1854 58 5 218.1994 120 10 218.229 38 3 218.9577 40 3 219.0387 52 4 219.1351 40 3 219.1591 46 4 219.1765 80 7 219.2813 40 3 220.0642 48 4 220.1621 38 3 220.1794 88 7 221.9785 46 4 222.0809 588 53 222.2903 50 4 223.0858 108 9 223.1382 50 4 223.1498 42 3 224.0797 112 10 224.3346 36 3 225.164 1624 147 226.1459 88 7 226.1669 292 26 226.9919 46 4 227.1076 68 6 227.1402 66 5 227.1796 872 79 227.2942 48 4 228.1824 166 15 229.1585 3464 314 229.1945 2578 234 229.9953 62 5 230.1609 436 39 230.199 406 36 230.2593 38 3 230.3286 64 5 231.1742 1138 103 231.9567 82 7 232.0091 40 3 232.0246 38 3 232.0565 66 5 232.1768 166 15 232.1921 42 3 233.1808 74 6 233.1922 92 8 233.9821 56 5 234.0785 630 57 234.1921 36 3 235.0835 58 5 236.0058 52 4 236.0744 72 6 236.094 172 15 236.1622 66 5 237.0946 60 5 237.1663 78 7 237.3504 46 4 238.2118 36 3 239.1801 1198 108 239.9339 42 3 240.1827 170 15 240.3282 56 5 240.9763 44 3 241.1957 468 42 242.2017 188 17 243.1743 1490 135 243.2109 1652 150 244.1791 274 24 244.2142 368 33 245.1002 40 3 245.1914 490 44 246.0795 126 11 246.194 116 10 247.0789 46 4 247.1748 42 3 247.2171 46 4 247.3422 38 3 248.0112 44 3 248.0317 44 3 248.0949 396 35 248.114 100 9 248.1457 56 5 248.2308 50 4 248.31 40 3 248.3314 38 3 249.0997 104 9 250.1129 268 24 250.1324 42 3 250.1462 42 3 250.2408 38 3 251.1818 188 17 252.1948 82 7 253.0799 62 5 253.1957 162 14 254.0904 74 6 254.1973 36 3 254.2172 38 3 255.1723 76 6 255.1957 50 4 255.2158 60 5 256.0381 50 4 256.2197 38 3 257.1897 1710 155 257.2133 88 7 257.2264 200 18 258.0331 44 3 258.1937 344 31 259.0308 122 11 259.0678 56 5 259.1916 108 9 259.203 58 5 260.0963 404 36 260.2064 40 3 261.0926 100 9 261.1065 92 8 261.1279 36 3 261.1447 40 3 261.1822 42 3 261.2037 76 6 261.2835 58 5 261.986 50 4 262.1106 796 72 263.0604 64 5 263.1151 58 5 263.1589 38 3 263.2362 62 5 264.1454 72 6 265.0807 56 5 265.138 50 4 265.1667 56 5 265.1949 450 40 265.9807 36 3 266.1972 106 9 266.2784 44 3 266.9994 50 4 267.1162 44 3 267.2075 96 8 267.2288 42 3 268.9615 54 4 269.1894 76 6 269.2266 134 12 271.2087 110 9 271.267 36 3 273.1124 64 5 273.2189 38 3 274.1099 806 73 274.23 78 7 274.3204 72 6 275.1135 68 6 275.2968 50 4 276.0899 102 9 276.1275 192 17 277.1304 38 3 277.3431 40 3 278.083 90 8 278.1377 68 6 279.0825 76 6 279.1749 92 8 279.2127 500 45 280.0295 44 3 280.2131 74 6 281.227 106 9 281.2738 36 3 282.0477 58 5 282.2315 48 4 283.0192 36 3 283.0766 46 4 283.1069 36 3 283.1319 38 3 283.2037 372 33 283.2426 98 8 283.9397 42 3 284.048 44 3 284.212 46 4 285.2102 50 4 285.2586 184 16 286.109 56 5 286.1226 40 3 287.2224 62 5 287.2721 38 3 288.1256 488 44 288.19 40 3 288.9929 36 3 289.1271 114 10 290.0605 38 3 290.1265 94 8 290.1424 304 27 290.2314 40 3 291.9988 36 3 292.9735 44 3 292.9901 52 4 293.228 108 9 294.2227 50 4 294.3301 40 3 295.2409 324 29 295.9719 40 3 296.2445 100 9 296.3121 84 7 297.129 68 6 297.2223 1236 112 297.2572 1018 92 297.9887 42 3 298.1081 44 3 298.2097 40 3 298.2247 192 17 298.2588 142 12 299.2671 72 6 299.974 46 4 300.1252 404 36 301.0953 64 5 301.1262 94 8 301.97 68 6 302.1426 1310 119 303.1452 174 15 304.1558 136 12 304.2995 72 6 305.0614 42 3 306.1268 38 3 307.0306 82 7 307.2739 38 3 307.2886 64 5 309.0363 48 4 310.1476 56 5 311.1834 60 5 311.2282 48 4 311.2388 64 5 311.2748 416 37 311.992 76 6 312.1006 80 7 312.1167 142 12 312.1631 36 3 312.2401 54 4 312.2805 70 6 313.2903 64 5 313.3492 72 6 313.9378 70 6 313.9827 58 5 314.097 52 4 314.1434 516 46 314.2859 44 3 315.3361 36 3 316.1595 480 43 316.33 50 4 317.1583 164 14 318.0058 52 4 318.1637 56 5 319.1849 58 5 319.2521 62 5 320.0179 46 4 321.2582 7618 692 322.2619 1438 130 322.9907 64 5 323.195 84 7 323.2692 184 16 324.1614 92 8 324.2241 38 3 325.2523 36 3 325.2994 74 6 325.9994 110 9 326.0972 48 4 327.1582 38 3 327.968 82 7 328.1589 870 79 328.3118 52 4 328.9498 40 3 329.1617 46 4 329.2242 40 3 330.1549 68 6 330.1745 470 42 331.0833 78 7 332.153 58 5 338.1841 72 6 339.2685 10994 999 340.2728 2794 253 341.1334 50 4 341.1601 38 3 341.2737 308 27 341.9952 88 7 342.1736 854 77 342.2759 44 3 343.1049 42 3 343.1256 52 4 343.1776 194 17 343.3189 36 3 344.0528 38 3 344.1641 56 5 344.1887 126 11 344.2933 42 3 344.3301 72 6 345.1956 36 3 346.2003 40 3 348.0047 40 3 348.3042 74 6 349.0708 38 3 351.1195 46 4 351.9599 40 3 353.1662 40 3 354.1738 1410 128 355.177 288 26 356.1885 962 87 357.1944 198 17 357.2687 54 4 357.2783 52 4 357.3458 36 3 358.1858 48 4 358.2053 118 10 359.2125 60 5 359.3375 38 3 360.1414 52 4 361.0711 70 6 361.2084 76 6 363.145 68 6 365.1933 54 4 367.0519 48 4 368.1902 664 60 368.2621 66 5 369.0013 50 4 369.0391 54 4 369.1923 136 12 370.2044 450 40 371.1822 40 3 371.1984 82 7 371.244 36 3 372.2098 36 3 374.1379 68 6 375.206 78 7 382.1798 44 3 382.2052 864 78 382.2973 66 5 383.2037 172 15 383.2563 40 3 384.2037 80 7 384.224 106 9 384.2676 42 3 386.2055 38 3 386.2243 50 4 386.9474 60 5 393.973 40 3 394.2044 100 9 396.2263 38 3 399.2589 50 4 399.9476 40 3 408.216 52 4 408.3505 40 3 412.2867 38 3 417.9968 38 3 422.2371 62 5 427.2549 72 6 430.2839 76 6 432.2305 44 3 434.1687 38 3 437.2535 58 5 439.1033 54 4 446.2725 168 15 447.2771 116 10 451.175 44 3 453.2214 66 5 455.9745 48 4 456.1276 68 6 456.3364 44 3 459.1526 98 8 460.1173 38 3 460.2116 62 5 462.2541 46 4 463.2231 88 7 463.2528 44 3 464.2835 8112 737 464.3122 514 46 465.2861 2536 230 466.0158 42 3 466.1219 54 4 466.1961 36 3 466.2858 506 45 467.2856 104 9 467.9746 46 4 468.2557 50 4 468.2876 46 4 469.0021 36 3 471.1137 40 3 472.2952 204 18 478.2512 40 3 //