MassBank Record: RP006503



 ?-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: RP006503
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 65

CH$NAME: ?-Tauromuricholic acid CH$NAME: CID 10436568 CH$NAME: 2-[[(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO7S CH$EXACT_MASS: 515.2917 CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)[C@@H](O)[C@@H]3C[C@H](O)CC[C@@]34C)C CH$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)/t15-,16-,17?,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 CH$LINK: PUBCHEM CID:10436568 CH$LINK: INCHIKEY XSOLDPYUICCHJX-HTWZWKQOSA-N CH$LINK: CHEMSPIDER 8611992
AC$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 3.549 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 516.2985 MS$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: splash10-000i-1889100000-0d337e7934544024a5d7 PK$NUM_PEAK: 828 PK$PEAK: m/z int. rel.int. 48.0938 68 3 51.2684 38 2 55.0175 40 2 55.054 50 2 56.0831 44 2 56.9799 50 2 59.0768 92 4 61.0033 44 2 61.104 46 2 63.1982 80 4 64.1281 44 2 64.9924 110 5 67.0536 358 19 68.0167 48 2 71.0702 70 3 71.0849 50 2 73.016 40 2 73.027 46 2 73.2167 50 2 74.0597 46 2 74.3173 42 2 76.034 70 3 76.3577 50 2 78.1309 74 3 78.3288 70 3 81.0696 1424 76 82.0429 56 2 83.0481 106 5 83.0863 166 8 83.152 38 2 84.0034 50 2 85.0642 824 43 86.2873 50 2 88.0359 64 3 88.0872 48 2 88.1252 102 5 88.2065 50 2 89.0809 56 2 89.9829 38 2 90.0112 36 1 90.0462 74 3 90.9725 68 3 91.0023 42 2 91.0446 90 4 91.0549 232 12 91.9746 40 2 93.0691 570 30 94.0263 36 1 94.0897 40 2 95.0486 126 6 95.0847 982 52 96.1016 70 3 96.1384 48 2 97.1019 130 6 98.0399 60 3 98.0957 48 2 98.1168 62 3 99.081 154 8 101.1053 128 6 102.0163 40 2 102.052 62 3 102.2824 54 2 103.0741 38 2 104.0164 44 2 104.118 146 7 104.1636 66 3 105.017 60 3 105.07 774 41 106.0733 90 4 106.3133 52 2 107.0855 582 31 108.0123 174 9 108.0674 78 4 108.1424 38 2 108.1595 60 3 109.055 110 5 109.0845 36 1 109.1006 628 33 109.2375 94 5 109.9952 46 2 110.0581 78 4 111.1476 78 4 112.0801 138 7 112.2096 88 4 112.231 60 3 112.9774 48 2 113.0085 56 2 113.047 66 3 113.0841 42 2 113.101 68 3 113.1774 42 2 113.2146 62 3 113.2918 48 2 114.9855 38 2 115.1333 44 2 115.2063 64 3 115.2483 50 2 116.2917 48 2 116.9815 94 5 117.0293 48 2 117.0682 106 5 117.9756 58 3 118.1724 60 3 118.2297 60 3 118.9908 40 2 119.0687 68 3 119.0866 244 13 119.151 80 4 119.2946 64 3 121.1018 118 6 122.0179 44 2 122.122 50 2 122.1395 58 3 122.1569 62 3 123.0816 184 9 123.1169 206 10 123.13 44 2 123.9647 44 2 123.9834 36 1 124.0585 58 3 124.1184 44 2 124.2488 38 2 125.013 40 2 125.097 80 4 126.0219 6002 320 127.0275 90 4 127.0733 36 1 127.1605 76 4 127.9998 42 2 128.0181 146 7 128.1481 42 2 129.1266 38 2 129.2055 40 2 130.0023 80 4 130.0585 44 2 130.1256 72 3 131.0865 212 11 131.1274 46 2 132.0125 62 3 132.281 52 2 132.3102 46 2 133.1018 246 13 133.994 64 3 135.1056 64 3 135.1164 136 7 135.2401 38 2 135.3173 66 3 136.2025 54 2 136.2093 52 2 137.0546 40 2 137.0731 56 2 137.0804 50 2 137.0998 60 3 137.1247 46 2 137.965 38 2 138.0779 40 2 138.1273 94 5 139.0295 42 2 139.0865 50 2 139.2545 42 2 139.9571 50 2 139.9934 38 2 140.0046 36 1 140.1826 52 2 140.2391 58 3 140.2731 68 3 141.0722 52 2 141.0969 58 3 141.1413 56 2 141.9751 44 2 142.1993 36 1 142.2206 44 2 142.3608 38 2 142.9516 88 4 142.9658 60 3 143.0419 60 3 143.0625 46 2 143.0844 192 10 143.2443 56 2 144.0195 38 2 145.0791 48 2 145.1005 706 37 145.1475 50 2 146.0027 68 3 146.0172 50 2 146.1033 90 4 146.9737 58 3 147.0664 58 3 147.1178 460 24 147.1585 46 2 148.0844 66 3 148.1192 98 5 149.0351 40 2 149.0639 40 2 149.0973 58 3 149.132 328 17 149.2019 44 2 149.2691 84 4 149.3145 72 3 149.9751 62 3 150.0444 42 2 150.1347 76 4 151.0071 46 2 151.0954 52 2 151.1104 72 3 151.1189 124 6 151.313 42 2 151.9853 66 3 152.0876 48 2 152.1132 58 3 152.1481 52 2 152.16 50 2 152.317 44 2 154.222 36 1 154.2367 44 2 154.2994 36 1 155.0001 74 3 155.0255 40 2 155.0874 80 4 155.9507 66 3 156.0419 86 4 156.0901 114 6 157.0428 56 2 157.0636 36 1 157.1003 584 31 157.2274 42 2 158.1077 140 7 158.2249 54 2 159.1167 1784 95 160.1193 396 21 160.202 36 1 160.2693 46 2 161.0951 364 19 161.1323 2238 119 162.1352 246 13 162.161 46 2 162.2273 88 4 163.0251 96 5 163.1113 844 45 163.1251 92 4 163.1485 140 7 163.1677 70 3 163.97 82 4 164.0367 108 5 164.0531 40 2 164.0665 40 2 164.154 86 4 165.0284 52 2 165.0976 52 2 165.1255 98 5 165.2831 94 5 166.0523 44 2 166.109 92 4 166.1871 78 4 167.9901 60 3 168.0157 60 3 168.0469 38 2 168.0893 66 3 168.3471 44 2 169.101 236 12 169.3464 40 2 169.9957 38 2 170.1159 50 2 170.9901 40 2 171.0775 96 5 171.1159 398 21 171.2726 82 4 171.9965 36 1 172.0293 48 2 172.1052 50 2 172.1221 96 5 172.3074 46 2 172.3201 72 3 173.1316 1252 66 173.9848 144 7 174.1346 250 13 174.9998 56 2 175.1113 710 37 175.1478 1044 55 175.2495 56 2 175.3292 112 5 176.062 56 2 176.1526 122 6 177.0062 42 2 177.1264 678 36 177.1524 54 2 177.1602 48 2 177.3363 44 2 177.9565 98 5 178.0421 76 4 178.0558 36 1 178.1299 124 6 179.0574 66 3 179.1444 130 6 180.0326 46 2 180.1444 84 4 180.1976 72 3 180.2324 38 2 180.2873 68 3 181.004 48 2 181.0111 56 2 181.0581 40 2 181.1022 98 5 181.12 48 2 181.1428 68 3 182.0342 84 4 182.984 114 6 183.116 246 13 183.1634 40 2 184.12 70 3 185.0966 84 4 185.1322 774 41 185.1949 48 2 185.9977 36 1 186.0898 92 4 186.1375 126 6 186.1916 38 2 186.3195 62 3 187.1103 178 9 187.1331 82 4 187.1472 498 26 187.1917 64 3 187.2707 62 3 187.9669 36 1 187.9918 50 2 188.0251 44 2 188.1007 70 3 188.1153 48 2 188.1235 46 2 188.3023 40 2 188.9808 52 2 189.1274 524 27 189.1483 70 3 189.1628 208 11 189.2153 72 3 189.2619 40 2 189.9558 96 5 190.0573 52 2 190.1348 96 5 190.1683 54 2 190.3581 60 3 191.0283 46 2 191.0991 56 2 191.1426 638 34 191.1785 44 2 191.2616 52 2 191.3145 44 2 192.035 44 2 192.0914 38 2 192.2294 78 4 193.1022 102 5 193.1553 76 4 193.2094 46 2 194.1179 44 2 194.1574 54 2 195.1139 196 10 195.231 90 4 195.9698 44 2 196.1132 76 4 196.1303 76 4 197.1319 434 23 197.2352 54 2 197.252 46 2 198.0505 40 2 198.1303 94 5 198.1642 46 2 198.2029 38 2 198.2139 36 1 199.1484 2164 115 200.0427 38 2 200.0668 86 4 200.1535 134 7 200.2759 78 4 200.9992 50 2 201.1259 264 14 201.1635 586 31 201.3065 54 2 202.1305 52 2 202.1678 64 3 202.1963 50 2 203.0682 38 2 203.1411 320 17 203.1768 46 2 203.1859 44 2 203.988 58 3 204.0811 50 2 204.147 60 3 204.1817 98 5 204.2084 54 2 204.9449 62 3 205.1213 60 3 205.3135 60 3 206.0486 152 8 206.1601 40 2 207.064 42 2 207.1151 48 2 207.1745 72 3 207.2406 48 2 207.2773 40 2 207.3162 46 2 208.0633 3604 192 209.0662 250 13 209.0889 50 2 209.1328 922 49 209.1741 62 3 209.2218 48 2 210.0618 126 6 210.1335 140 7 211.0683 42 2 211.1137 72 3 211.1477 812 43 212.0983 36 1 212.1516 92 4 212.2228 36 1 212.247 70 3 212.2814 50 2 212.3207 60 3 213.1274 582 31 213.1633 1602 85 214.0051 36 1 214.0518 68 3 214.1333 62 3 214.1659 254 13 214.3089 72 3 214.3599 58 3 214.9835 64 3 215.144 564 30 215.1672 68 3 215.1784 882 47 216.003 50 2 216.1432 164 8 216.1805 104 5 216.2856 64 3 217.1591 462 24 217.1795 56 2 217.2125 76 4 218.0151 44 2 218.0384 56 2 218.1571 128 6 218.2668 44 2 218.3231 36 1 218.9458 112 5 218.9567 38 2 219.038 72 3 219.1528 60 3 219.171 42 2 219.2191 60 3 219.2788 36 1 219.9567 40 2 220.016 58 3 221.1171 56 2 221.136 36 1 222.0788 216 11 223.0888 94 5 223.148 798 42 224.1518 138 7 224.1633 78 4 224.2381 68 3 225.1635 664 35 225.2645 84 4 225.2885 38 2 226.0308 38 2 226.0419 52 2 226.168 102 5 226.2378 50 2 226.2907 46 2 227.1426 1170 62 227.1612 66 3 227.1788 1220 65 227.2869 90 4 227.9631 74 3 228.1472 94 5 228.1835 114 6 228.2275 38 2 228.2464 50 2 229.1595 714 38 229.1917 66 3 229.9792 74 3 230.0536 46 2 230.084 74 3 230.1647 114 6 230.2565 58 3 231.0053 56 2 231.022 36 1 231.1608 40 2 231.1746 276 14 231.2153 46 2 232.0011 42 2 232.1441 70 3 232.1757 76 4 232.277 66 3 233.0282 90 4 233.2581 68 3 233.961 42 2 234.0785 166 8 235.1489 142 7 236.0453 62 3 236.0915 52 2 236.2301 50 2 237.1494 42 2 237.1634 664 35 237.189 48 2 237.2766 56 2 237.9565 54 2 238.1296 36 1 238.1692 244 13 238.2512 46 2 238.9789 36 1 239.1794 464 24 239.2316 60 3 240.0116 44 2 240.0832 40 2 240.1834 106 5 240.2115 40 2 240.9698 70 3 241.1227 124 6 241.1589 1380 73 241.1952 944 50 242.1604 128 6 242.1994 226 12 243.1181 88 4 243.1743 470 25 244.077 56 2 244.0915 38 2 244.1268 58 3 244.1737 104 5 244.2475 70 3 245.1534 100 5 245.1911 78 4 245.2694 58 3 245.9581 50 2 246.0776 46 2 246.0861 48 2 246.1206 64 3 246.1602 42 2 246.3356 78 4 247.1554 42 2 248.0929 190 10 248.1767 68 3 248.2511 50 2 249.0416 74 3 249.1636 210 11 249.1823 68 3 249.9955 44 2 250.1017 40 2 250.116 104 5 250.1663 152 8 250.2989 54 2 251.1815 194 10 251.2547 42 2 252.0703 40 2 252.1899 100 5 252.9654 36 1 253.1609 160 8 253.1835 108 5 253.1948 304 16 253.9397 66 3 254.1595 52 2 254.2054 168 8 255.1743 478 25 255.2092 262 13 255.264 38 2 255.9529 84 4 256.1777 142 7 256.2224 70 3 257.0045 90 4 257.1906 348 18 257.2414 40 2 257.3391 38 2 258.1914 96 5 259.1696 44 2 259.2039 48 2 260.0547 36 1 260.0968 112 5 260.1671 40 2 260.2534 42 2 260.9647 64 3 261.0989 58 3 262.0249 58 3 262.1092 324 17 262.9671 44 2 263.1135 110 5 263.1652 102 5 263.1785 696 37 264.126 68 3 264.1821 70 3 265.0493 50 2 265.1799 44 2 265.1938 62 3 265.2862 40 2 267.1503 60 3 267.1729 198 10 267.2087 274 14 268.1786 38 2 268.36 40 2 269.1302 56 2 269.1928 176 9 269.2233 36 1 270.1943 48 2 270.247 44 2 271.2107 56 2 271.296 36 1 272.1704 38 2 272.2066 52 2 272.2486 40 2 273.1542 50 2 273.3243 98 5 274.1116 400 21 274.3243 40 2 275.1116 124 6 275.153 50 2 276.1273 164 8 276.1828 60 3 277.1962 430 22 277.3098 38 2 277.3487 38 2 278.0423 68 3 278.1334 58 3 278.1958 130 6 279.1275 50 2 279.1504 36 1 279.212 126 6 279.9924 98 5 280.1425 40 2 280.3395 38 2 281.0032 48 2 281.1898 428 22 281.2231 138 7 282.1938 122 6 282.2266 92 4 283.209 108 5 283.2406 66 3 283.9343 42 2 284.2038 56 2 284.2214 76 4 285.1147 42 2 285.1869 40 2 286.1133 84 4 288.104 106 5 288.127 720 38 288.2522 66 3 288.2894 44 2 289.131 192 10 289.174 90 4 290.1391 52 2 290.3312 60 3 290.3518 48 2 291.0437 42 2 291.2124 262 13 292.1932 38 2 292.2118 70 3 292.2228 62 3 292.2366 42 2 293.2274 302 16 294.2286 68 3 294.2642 42 2 295.2076 380 20 295.2417 990 52 296.2085 300 16 296.243 126 6 297.2269 60 3 298.1103 92 4 298.1878 38 2 298.2277 54 2 298.2974 48 2 299.2053 90 4 300.1279 860 45 301.1306 240 12 301.1514 84 4 301.3132 62 3 302.1121 100 5 302.1434 246 13 303.0251 68 3 303.1444 84 4 304.1466 68 3 304.947 46 2 306.1061 38 2 306.1569 38 2 306.9676 42 2 307.0035 62 3 307.0377 42 2 307.1887 38 2 307.2422 308 16 307.2795 56 2 307.9503 40 2 308.1361 52 2 308.2479 130 6 309.1281 102 5 309.2192 192 10 309.2575 1258 67 310.2197 84 4 310.2621 242 12 311.2222 90 4 312.1761 48 2 312.3169 46 2 313.2554 40 2 314.0533 54 2 314.143 902 48 315.1433 42 2 315.158 40 2 316.1565 114 6 317.2157 78 4 318.0578 38 2 319.2424 7494 400 320.2453 1928 102 321.0508 44 2 321.2275 36 1 321.2484 188 10 321.2879 48 2 322.1896 50 2 322.2275 60 3 322.9685 42 2 325.2531 702 37 326.1439 152 8 326.2518 102 5 326.2634 82 4 326.9682 70 3 327.0458 40 2 327.2364 36 1 327.2666 214 11 328.1564 306 16 328.2882 48 2 329.0634 40 2 330.0365 38 2 334.0183 44 2 334.1508 84 4 334.1649 60 3 334.2562 36 1 335.2388 114 6 336.2386 50 2 337.2528 18716 999 338.2565 4658 248 339.0748 40 2 339.1374 54 2 339.2597 278 14 340.1567 110 5 340.194 74 3 340.2646 82 4 341.1664 64 3 342.1741 112 5 343.0403 36 1 344.1247 42 2 344.2751 48 2 348.3569 88 4 349.9798 114 6 351.1942 86 4 351.3115 54 2 352.0387 46 2 352.1571 54 2 352.1983 46 2 353.1609 46 2 353.1745 72 3 353.9669 84 4 354.1706 180 9 355.2635 2764 147 356.1847 96 5 356.2666 596 31 357.029 58 3 357.1329 60 3 357.2626 98 5 357.2786 42 2 366.1735 98 5 367.1708 40 2 368.1938 84 4 369.1926 46 2 370.2454 40 2 370.3306 38 2 371.2514 48 2 373.06 66 3 376.2185 46 2 378.3002 50 2 379.0801 66 3 380.1866 36 1 382.2049 114 6 384.2105 74 3 384.3488 46 2 387.0286 40 2 388.1145 36 1 392.186 88 4 394.2045 48 2 396.009 112 5 396.222 92 4 397.2164 56 2 398.0071 38 2 403.3473 42 2 406.209 54 2 408.1966 42 2 408.2291 54 2 410.1049 56 2 419.1251 64 3 420.2181 48 2 422.0615 48 2 433.3279 48 2 435.2455 58 3 444.2532 124 6 444.2936 42 2 444.3396 72 3 445.2591 110 5 446.1019 40 2 446.2637 44 2 450.1726 68 3 450.2674 324 17 451.2709 200 10 452.2598 68 3 453.1865 44 2 453.2739 52 2 453.2875 50 2 454.1629 58 3 455.3355 38 2 462.2675 5872 313 463.0525 68 3 463.2706 1324 70 464.2416 40 2 464.269 396 21 465.047 42 2 465.2293 50 2 465.2641 78 4 473.3004 38 2 480.2783 338 18 481.2709 108 5 481.2863 212 11 483.2674 48 2 496.2087 46 2 498.2711 44 2 512.294 44 2 521.2266 46 2 536.2374 52 2 552.2377 56 2 //