MassBank Record: RP005803



 Taurochenodeoxycholate; 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: RP005803
RECORD_TITLE: Taurochenodeoxycholate; 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 58

CH$NAME: Taurochenodeoxycholate CH$NAME: TAUROCHENODEOXYCHOLIC ACID CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO6S CH$EXACT_MASS: 499.2968 CH$SMILES: C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$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$LINK: CAS 516-35-8 CH$LINK: CHEBI 16525 CH$LINK: KEGG C05465 CH$LINK: LIPIDMAPS LMST05040005 CH$LINK: PUBCHEM CID:387316 CH$LINK: INCHIKEY BHTRKEVKTKCXOH-BJLOMENOSA-N CH$LINK: CHEMSPIDER 343282
AC$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 4.293 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$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: splash10-0og0-1694100000-c4e2983def7963912094 PK$NUM_PEAK: 646 PK$PEAK: m/z int. rel.int. 59.0006 52 8 60.0442 80 12 61.0391 44 7 62.0605 48 7 63.0226 78 12 65.0954 46 7 65.2479 54 8 65.2719 116 18 66.0191 64 10 66.0669 50 8 67.0538 672 108 67.2424 50 8 68.1236 78 12 69.0323 36 5 69.0452 60 9 71.1821 86 13 72.042 38 6 73.0735 64 10 76.0395 50 8 77.0167 38 6 77.0351 64 10 78.0792 54 8 78.1313 110 17 80.0501 50 8 81.0693 1874 302 82.1585 40 6 82.2163 38 6 82.2867 42 6 83.0525 40 6 83.0847 386 62 83.9664 70 11 84.0295 74 11 85.0646 1342 216 86.0706 36 5 86.1904 52 8 87.1735 66 10 87.9895 86 13 88.0387 52 8 89.0751 60 9 91.0129 46 7 91.0541 184 29 91.0745 54 8 91.2056 92 14 92.0585 82 13 92.3304 38 6 93.0294 72 11 93.0693 530 85 93.1508 56 9 94.0731 64 10 95.085 698 112 96.089 124 20 97.1008 96 15 97.2805 56 9 98.0484 48 7 99.0593 62 10 99.1071 46 7 100.1095 36 5 100.2633 64 10 101.0351 40 6 101.1405 36 5 102.9729 36 5 103.0899 62 10 103.286 36 5 104.1302 46 7 104.3302 44 7 105.0691 228 36 106.1083 58 9 106.2019 80 12 107.0848 930 150 107.3385 58 9 108.0057 76 12 108.0586 36 5 108.3474 44 7 108.995 42 6 109.1007 686 110 110.9783 70 11 111.0823 66 10 111.1138 148 23 111.1835 36 5 112.0115 50 8 112.0885 36 5 112.1156 38 6 112.2237 36 5 112.2405 52 8 113.0434 38 6 113.0973 74 11 113.1767 70 11 113.3404 46 7 113.9797 86 13 114.043 100 16 114.3495 52 8 114.9825 36 5 115.0075 56 9 115.2877 70 11 116.0396 50 8 117.1489 44 7 118.0991 50 8 118.1477 42 6 118.157 80 12 118.9663 76 12 118.9775 66 10 119.0852 352 56 120.1126 46 7 121.0649 36 5 121.1001 310 50 121.9975 58 9 122.022 58 9 122.0689 36 5 122.1025 100 16 122.1501 66 10 122.1758 50 8 122.2595 58 9 122.2835 60 9 123.1007 36 5 123.1164 114 18 124.1447 78 12 124.1553 42 6 124.3584 42 6 125.0606 46 7 125.0983 52 8 126.0213 2208 356 126.9744 40 6 127.0178 58 9 127.2414 40 6 128.0013 70 11 128.0171 50 8 128.0426 64 10 129.0369 110 17 130.1921 46 7 130.3149 70 11 131.0061 62 10 131.0118 70 11 131.0344 98 15 132.013 68 10 132.1486 62 10 133.0002 66 10 133.0294 40 6 133.0675 36 5 133.1022 114 18 133.1225 94 15 133.1804 42 6 133.2795 36 5 134.0597 78 12 134.072 36 5 134.1692 40 6 134.2325 66 10 134.2898 40 6 134.3543 66 10 135.1167 154 24 135.278 52 8 136.0005 70 11 136.1214 72 11 137.1004 74 11 137.1109 42 6 138.0201 40 6 138.095 48 7 138.1269 36 5 138.3494 50 8 139.1259 64 10 139.3226 78 12 140.1398 42 6 140.9778 48 7 141.0387 42 6 141.1893 60 9 141.3234 40 6 142.1128 36 5 143.0899 36 5 144.1341 40 6 145.0998 190 30 145.1109 42 6 145.9523 56 9 146.0664 38 6 146.1944 72 11 146.2261 52 8 147.1159 528 85 148.1213 250 40 148.2399 80 12 149.0561 100 16 149.0946 72 11 149.1318 664 107 149.1527 50 8 149.237 50 8 149.2833 42 6 149.2964 44 7 150.0988 46 7 150.1345 36 5 150.2446 48 7 150.3206 40 6 151.1088 114 18 152.095 68 10 153.9437 36 5 155.0124 52 8 155.1906 88 14 155.9466 36 5 156.0149 44 7 157.0735 42 6 157.0993 150 24 157.1168 46 7 157.2572 42 6 157.2804 82 13 158.0788 38 6 158.114 62 10 158.1648 54 8 158.9965 74 11 159.1164 560 90 160.1185 88 14 160.2382 60 9 161.1317 1832 296 162.1028 148 23 162.1095 126 20 162.1352 206 33 162.1472 60 9 162.3308 106 17 163.0374 36 5 163.111 712 115 163.1354 56 9 163.1469 384 62 163.1981 48 7 164.0238 42 6 164.0335 82 13 164.0991 50 8 164.1514 72 11 164.9613 60 9 165.0041 38 6 165.0762 136 21 165.1245 102 16 166.216 56 9 166.9877 58 9 167.0658 50 8 167.1386 76 12 167.1684 50 8 167.2136 58 9 168.0447 42 6 168.1295 42 6 168.1566 56 9 168.945 36 5 169.0016 58 9 169.0272 38 6 169.0998 82 13 169.9382 42 6 170.0646 56 9 170.1949 60 9 170.3022 36 5 171.1151 162 26 171.1633 36 5 171.1826 42 6 171.3274 52 8 172.1204 86 13 172.9687 36 5 173.1312 314 50 174.1348 70 11 175.1121 276 44 175.1476 1572 254 176.1167 54 8 176.1515 144 23 176.1865 48 7 176.3522 36 5 177.127 1376 222 177.1645 78 12 178.0076 70 11 178.1274 80 12 178.1361 46 7 178.1441 48 7 178.1644 44 7 178.2199 72 11 179.1354 84 13 179.1536 64 10 180.0308 94 15 180.0865 38 6 180.9954 42 6 181.0345 56 9 181.1003 74 11 181.3475 42 6 182.1179 62 10 183.0481 36 5 183.114 70 11 183.1959 112 18 184.0431 36 5 184.0885 38 6 185.0801 40 6 185.1085 68 10 185.1319 788 127 185.2823 70 11 186.0435 62 10 186.1346 96 15 186.9672 42 6 187.1093 62 10 187.1481 444 71 187.2944 64 10 187.9643 42 6 188.1126 44 7 188.1535 66 10 188.1743 92 14 189.0879 70 11 189.1101 64 10 189.1262 594 96 189.1633 1184 191 189.2416 70 11 190.0578 50 8 190.1278 90 14 190.1676 98 15 191.0162 64 10 191.129 138 22 191.1422 512 82 191.2314 38 6 191.995 58 9 192.0944 42 6 192.2555 42 6 193.0658 42 6 195.0975 52 8 195.1403 36 5 195.1939 130 21 195.9886 66 10 196.0454 54 8 196.1224 80 12 196.2411 42 6 197.1008 58 9 197.1324 268 43 197.9984 50 8 198.1337 62 10 199.1475 804 129 200.1135 78 12 200.129 52 8 200.1521 84 13 200.2198 36 5 201.1633 6180 999 202.0186 48 7 202.0821 50 8 202.0962 46 7 202.1669 680 109 202.252 56 9 203.0709 36 5 203.1216 40 6 203.142 560 90 203.1807 614 99 203.2976 100 16 203.3186 42 6 203.3546 36 5 204.1494 38 6 204.1804 142 22 204.3257 44 7 204.9674 42 6 205.0511 36 5 205.1133 66 10 205.1574 46 7 205.2772 44 7 205.2921 52 8 206.0486 146 23 206.1598 122 19 206.2976 98 15 206.9706 50 8 207.0509 72 11 207.3344 60 9 208.0633 3906 631 209.0654 234 37 209.2309 48 7 209.3427 46 7 210.0601 176 28 210.1381 72 11 211.0791 42 6 211.1128 146 23 211.1291 52 8 211.148 760 122 211.1855 44 7 211.3247 42 6 212.0702 50 8 212.1053 46 7 212.1513 98 15 213.0661 104 16 213.1628 818 132 213.9665 44 7 214.1658 146 23 215.179 4418 714 215.9776 40 6 216.022 40 6 216.1819 792 128 217.1173 54 8 217.1598 526 85 217.1941 322 52 217.9961 44 7 218.0434 56 9 218.1998 86 13 219.1728 96 15 220.2651 40 6 221.0384 48 7 222.0768 292 47 222.1043 42 6 222.1431 44 7 223.148 82 13 223.2136 48 7 223.2753 36 5 224.0788 64 10 224.2183 82 13 225.0694 106 17 225.075 114 18 225.1291 36 5 225.1633 352 56 225.2599 44 7 226.0895 38 6 226.1662 182 29 226.1776 46 7 226.2134 44 7 226.3227 38 6 227.1775 454 73 227.2659 54 8 228.1817 48 7 229.1584 1272 205 229.1948 738 119 230.119 44 7 230.1597 142 22 230.1976 198 32 230.9877 66 10 231.075 40 6 231.1721 322 52 231.2248 36 5 232.1094 48 7 232.1624 48 7 232.1782 50 8 232.2262 40 6 233.0344 42 6 233.1279 46 7 233.194 56 9 234.0775 214 34 236.0932 274 44 237.0954 76 12 237.161 94 15 238.2149 42 6 238.9935 70 11 239.1789 560 90 239.9838 36 5 240.0373 52 8 240.1853 202 32 240.2101 64 10 241.0604 50 8 241.0737 42 6 241.1962 388 62 241.2151 42 6 242.0937 42 6 242.134 46 7 242.2009 54 8 242.9932 52 8 243.1095 54 8 243.1744 632 102 243.193 84 13 243.2098 972 157 244.1772 124 20 244.2124 162 26 245.0564 38 6 245.1743 36 5 245.1893 182 29 246.1296 40 6 246.1886 44 7 247.1729 36 5 248.0971 362 58 249.9825 64 10 250.0918 60 9 250.1163 170 27 250.2607 38 6 250.986 42 6 251.1113 64 10 251.1782 186 30 252.9425 60 9 253.1955 298 48 254.202 104 16 255.1301 52 8 255.1813 42 6 255.2121 146 23 255.2439 40 6 256.2106 46 7 257.1899 1024 165 257.225 84 13 258.1079 40 6 258.1943 216 34 258.2248 54 8 258.2553 46 7 259.0053 150 24 260.0947 156 25 261.0984 38 6 261.2216 50 8 261.3491 78 12 262.1103 978 158 263.1151 132 21 264.0553 80 12 264.1207 96 15 264.1638 50 8 265.1234 36 5 265.1724 44 7 265.195 354 57 266.1943 82 13 267.1364 62 10 267.207 104 16 269.0878 50 8 269.1879 144 23 270.9848 42 6 271.2047 132 21 273.2018 48 7 274.073 50 8 274.11 352 56 275.0564 38 6 275.1109 74 11 276.1278 396 64 279.2106 158 25 279.2387 40 6 280.0347 46 7 280.2164 68 10 281.2251 44 7 282.1206 36 5 282.1595 36 5 282.2283 36 5 282.2566 52 8 282.2811 106 17 283.1908 72 11 283.206 128 20 283.3287 42 6 284.1315 134 21 284.2017 50 8 284.2225 44 7 285.2217 76 12 286.1095 220 35 287.198 44 7 288.1263 866 139 289.1314 234 37 290.1405 228 36 290.9709 72 11 292.2139 60 9 293.1434 54 8 293.228 164 26 295.2389 152 24 295.2802 56 9 296.1002 56 9 296.228 36 5 297.1388 48 7 297.2193 92 14 297.2565 586 94 298.2601 108 17 299.2616 36 5 300.1271 472 76 301.0266 38 6 301.1251 58 9 301.2688 40 6 302.1409 1024 165 303.0109 38 6 303.1255 40 6 303.1417 166 26 304.1496 142 22 304.1646 64 10 305.133 44 7 305.1607 46 7 309.2879 100 16 311.2354 114 18 311.2725 252 40 312.2499 40 6 312.272 62 10 313.3243 48 7 314.1176 44 7 314.1428 582 94 315.016 44 7 315.1436 230 37 315.1861 36 5 316.1569 346 55 317.1098 36 5 317.1581 96 15 318.2132 38 6 321.2566 4412 713 322.2081 54 8 322.2605 1030 166 323.1536 40 6 323.2652 88 14 323.2901 36 5 324.1621 44 7 325.988 100 16 326.1408 48 7 328.136 44 7 328.1565 324 52 329.1531 46 7 330.1692 170 27 331.0361 50 8 332.0072 48 7 332.0754 66 10 333.1405 42 6 335.3052 36 5 338.3108 38 6 339.2674 6180 999 340.1552 150 24 340.2734 1166 188 341.0644 60 9 341.277 150 24 342.172 404 65 342.1826 352 56 343.1797 102 16 344.1621 64 10 344.1873 100 16 345.1798 50 8 346.2167 82 13 347.0946 50 8 354.1266 36 5 354.1737 536 86 354.2008 52 8 355.0694 44 7 355.1759 182 29 356.1877 394 63 356.21 78 12 357.1616 78 12 357.1921 74 11 358.1806 54 8 358.2061 50 8 366.182 56 9 368.1865 390 63 369.0683 38 6 369.0773 62 10 369.185 90 14 370.1993 74 11 377.1414 60 9 378.2624 50 8 378.3467 36 5 382.1655 40 6 382.2036 472 76 383.2111 64 10 384.2251 56 9 393.2251 40 6 395.2286 38 6 396.2247 52 8 408.2203 48 7 409.1663 52 8 409.2273 46 7 410.233 50 8 422.234 86 13 423.2373 52 8 423.2651 84 13 428.9474 86 13 432.2805 62 10 434.2081 68 10 446.2688 54 8 447.2755 118 19 449.1153 40 6 454.2622 40 6 462.3297 38 6 464.282 4610 745 465.2852 1046 169 465.321 74 11 466.2826 252 40 467.2798 38 6 469.0894 38 6 493.2722 78 12 509.3047 36 5 521.2182 42 6 //