MassBank Record: RP026703



 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; 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: RP026703
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 267

CH$NAME: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL CH$NAME: Hyocholic acid CH$NAME: (4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.2876 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 CH$LINK: CAS 547-75-1 CH$LINK: CHEBI 81244 CH$LINK: KEGG C17649 CH$LINK: LIPIDMAPS LMST04010064 CH$LINK: PUBCHEM CID:92805 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N CH$LINK: CHEMSPIDER 83777
AC$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 4.512 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 817.5828 MS$FOCUSED_ION: PRECURSOR_M/Z 409.2949 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: splash10-0a4i-4941000000-df8fb788896153980d5e PK$NUM_PEAK: 481 PK$PEAK: m/z int. rel.int. 53.133 90 8 55.0052 44 4 55.1692 44 4 62.015 48 4 62.0963 42 4 63.0443 62 6 69.034 124 12 70.1722 40 3 71.0854 118 11 72.2444 52 5 72.3024 50 4 74.024 90 8 74.0356 42 4 74.0568 36 3 75.023 38 3 75.0798 48 4 75.2677 52 5 76.1122 46 4 77.0383 270 26 78.0422 90 8 78.2556 74 7 79.0536 3170 309 80.1047 52 5 81.0692 10244 999 83.0484 1972 192 83.0849 2334 227 84.006 48 4 85.0647 1272 124 86.0152 40 3 87.0912 50 4 87.2686 48 4 88.2024 94 9 88.2967 50 4 90.0523 46 4 91.0536 1914 186 92.058 186 18 93.0692 5342 520 94.037 40 3 94.073 644 62 95.0851 5928 578 96.0532 92 8 96.089 432 42 97.0646 646 62 97.1002 446 43 99.0434 1478 144 99.08 142 13 100.26 124 12 101.0592 1428 139 101.0965 72 7 101.2831 112 10 102.0342 36 3 105.0698 3234 315 106.136 44 4 107.0849 3296 321 108.0887 270 26 109.0652 420 40 109.1009 3528 344 110.104 508 49 110.2446 64 6 111.0802 142 13 111.1232 68 6 112.0149 44 4 112.0852 114 11 113.9967 54 5 115.0543 56 5 116.0576 66 6 117.0698 360 35 118.0496 42 4 119.0856 2254 219 119.9932 56 5 120.0041 36 3 120.0534 44 4 120.3025 60 5 121.0657 112 10 121.1008 1702 165 122.1054 84 8 123.0096 48 4 123.0802 300 29 123.1176 264 25 124.0188 56 5 124.1197 102 9 124.9841 48 4 125.0343 70 6 125.0688 36 3 125.0954 92 8 126.0109 96 9 126.1392 56 5 127.0297 40 3 127.0601 36 3 127.0754 132 12 127.1107 40 3 128.0067 44 4 128.0943 52 5 129.0569 46 4 129.0687 106 10 129.1146 40 3 130.0647 58 5 130.1113 104 10 130.1344 50 4 131.0363 102 9 131.0698 42 4 131.0866 600 58 131.2573 36 3 131.9999 46 4 132.1501 36 3 133.0045 88 8 133.1012 1458 142 134.0839 52 5 134.0957 38 3 134.1054 236 23 135.1159 970 94 136.1203 204 19 137.0949 176 17 138.0893 76 7 139.2983 62 6 140.1415 36 3 140.2698 96 9 141.0441 58 5 141.0705 140 13 141.258 84 8 142.077 46 4 142.0876 66 6 142.9846 98 9 143.0851 550 53 143.2932 38 3 143.9675 38 3 144.0667 50 4 144.0776 58 5 145.1009 1778 173 146.1314 56 5 147.116 2682 261 148.1206 318 31 148.9864 62 6 149.0955 194 18 149.1034 84 8 149.1202 112 10 149.1322 936 91 150.099 104 10 150.1247 44 4 150.1372 84 8 151.0591 120 11 151.1122 220 21 153.0666 106 10 153.0772 92 8 154.1582 68 6 155.058 72 7 155.0858 180 17 155.1063 76 7 155.2001 50 4 156.0178 84 8 156.0939 46 4 157.1003 1244 121 157.3099 74 7 158.1048 190 18 158.2098 40 3 159.1162 9478 924 160.0729 46 4 160.1209 706 68 161.1317 4746 462 162.0396 40 3 162.137 384 37 163.1114 674 65 163.1471 400 39 164.01 44 4 164.0316 80 7 164.1164 42 4 164.1515 80 7 165.0693 62 6 165.0865 66 6 165.1287 296 28 166.0734 54 5 166.1437 100 9 167.0831 36 3 167.1075 148 14 167.1438 90 8 169.1015 364 35 170.1192 38 3 171.015 92 8 171.1171 1376 134 171.9774 36 3 172.1083 98 9 172.1198 280 27 172.2177 46 4 173.1321 3078 300 174.0829 36 3 174.1354 486 47 174.2557 62 6 175.1114 722 70 175.1478 1110 108 176.1158 198 19 177.1268 1322 128 177.2637 96 9 178.0843 54 5 178.1308 150 14 179.0204 40 3 179.107 110 10 179.1282 66 6 179.1431 144 14 179.275 46 4 180.182 42 4 181.0228 38 3 181.1001 288 28 181.122 544 53 182.0217 38 3 182.0967 74 7 182.1051 92 8 182.1272 40 3 182.1611 68 6 183.1165 452 44 184.1224 68 6 185.1325 2638 257 186.1107 36 3 186.1355 464 45 187.1128 186 18 187.1467 1214 118 188.1516 154 15 188.1784 66 6 189.0924 68 6 189.1266 378 36 189.1635 538 52 190.134 64 6 190.1686 60 5 191.0675 46 4 191.1057 82 7 191.1432 480 46 191.1674 60 5 192.1454 106 10 192.989 78 7 193.1234 592 57 194.0811 44 4 194.1087 74 7 194.1268 172 16 194.9929 38 3 195.1159 232 22 195.1381 730 71 196.1218 98 9 196.1431 140 13 197.1318 890 86 198.1212 56 5 198.1366 222 21 199.1477 4544 443 200.1212 58 5 200.1549 870 84 201.0059 62 6 201.1275 112 10 201.1639 684 66 202.1103 54 5 202.168 152 14 203.1431 288 28 203.181 94 9 203.9691 56 5 204.1021 50 4 204.1888 52 5 205.1233 328 31 205.1575 54 5 205.9723 62 6 206.1665 36 3 207.0598 42 4 207.1393 672 65 208.0179 36 3 208.1139 80 7 208.1415 106 10 208.2174 68 6 209.1333 666 64 209.1515 138 13 210.0313 44 4 210.1353 196 19 210.9887 50 4 211.1317 46 4 211.1463 364 35 211.2069 82 7 212.1533 310 30 212.2552 38 3 213.1281 224 21 213.1634 3536 344 214.0607 50 4 214.1322 54 5 214.1683 582 56 215.1417 516 50 215.1786 958 93 216.1836 238 23 217.0618 50 4 217.1585 232 22 217.1958 114 11 218.1985 52 5 219.0169 46 4 219.1183 48 4 219.1373 370 36 219.1733 78 7 219.2103 68 6 220.1447 46 4 221.143 64 6 221.1545 224 21 222.1331 44 4 222.1456 68 6 223.0113 52 5 223.0926 36 3 223.1467 486 47 224.1537 108 10 224.9962 84 8 225.164 726 70 226.1309 48 4 226.1663 184 17 226.2504 94 9 227.1423 634 61 227.163 84 8 227.1797 1516 147 227.9978 38 3 228.1457 162 15 228.1833 442 43 228.2303 36 3 229.0082 50 4 229.0707 38 3 229.1578 342 33 229.1941 198 19 230.0893 38 3 230.1639 62 6 231.139 172 16 231.175 346 33 233.1534 352 34 233.3055 38 3 234.0159 64 6 234.1595 36 3 235.1439 48 4 235.1688 400 39 235.2456 90 8 236.0001 54 5 236.1372 38 3 237.1642 456 44 238.1287 36 3 238.1504 40 3 238.1682 144 14 238.2047 72 7 239.0083 58 5 239.179 1006 98 240.1724 72 7 240.1839 268 26 240.2874 36 3 241.1606 322 31 241.1947 880 85 242.161 150 14 243.1589 56 5 243.1758 240 23 243.205 64 6 244.1192 42 4 244.177 54 5 244.3134 36 3 245.1532 476 46 245.1912 110 10 246.0333 48 4 246.1601 116 11 247.1678 360 35 248.1518 54 5 248.172 74 7 249.1105 74 7 249.1399 90 8 249.1625 152 14 249.1852 68 6 251.1804 176 17 252.0421 40 3 252.3006 46 4 253.1954 276 26 254.2025 1820 177 255.175 394 38 255.2099 1262 123 256.0587 86 8 256.1757 50 4 256.216 242 23 257.1501 116 11 257.1691 46 4 257.1869 170 16 259.1676 362 35 259.2035 150 14 261.1843 192 18 261.2414 78 7 262.0791 38 3 263.1786 162 15 264.182 104 10 265.194 116 11 266.1961 62 6 267.2091 196 19 268.1785 52 5 269.0042 54 5 269.1902 92 8 270.1929 40 3 271.1684 108 10 271.2029 82 7 272.1715 42 4 273.1508 62 6 273.1854 618 60 274.1894 158 15 275.2692 54 5 276.1809 54 5 277.1932 120 11 277.9984 44 4 278.2009 42 4 279.2121 58 5 280.2169 86 8 281.1901 158 15 281.2279 70 6 282.0312 36 3 282.1926 48 4 282.2391 72 7 283.2078 98 9 285.1861 104 10 286.209 44 4 287.1486 58 5 287.1958 170 16 288.2053 104 10 289.2112 64 6 290.2089 66 6 291.0151 72 7 291.2135 192 18 292.1857 38 3 293.225 184 17 294.0913 38 3 294.2305 114 11 295.1996 56 5 295.2412 510 49 296.2104 66 6 296.2505 188 18 297.2215 36 3 299.1982 232 22 299.2443 76 7 300.0455 54 5 300.1457 36 3 300.2071 66 6 300.24 48 4 301.0526 58 5 301.2187 80 7 304.2215 72 7 305.0164 40 3 305.2151 56 5 306.2775 48 4 307.2452 40 3 309.2155 48 4 309.2578 372 36 310.2565 132 12 311.1954 48 4 311.267 38 3 313.2153 260 25 313.2582 38 3 314.2216 66 6 315.2279 72 7 316.2753 48 4 317.0132 72 7 319.2417 1382 134 320.0207 58 5 320.1658 42 4 320.2446 328 31 321.2374 58 5 321.249 108 10 321.2655 36 3 322.2312 58 5 323.188 42 4 325.2137 60 5 326.2261 44 4 326.2977 36 3 327.2636 78 7 329.31 64 6 334.016 54 5 335.002 38 3 337.2522 1716 167 338.2552 568 55 338.2851 74 7 339.0137 58 5 339.2629 48 4 339.3026 38 3 340.2387 212 20 343.2692 140 13 347.0521 36 3 348.0555 82 7 351.1561 42 4 355.263 7440 725 356.2662 1556 151 357.1568 46 4 357.265 146 14 358.2772 56 5 363.3162 38 3 373.2717 520 50 374.2778 134 13 //