MassBank Record: RP026603



 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; 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: RP026603
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; 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 266

CH$NAME: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE CH$NAME: 3-Hydroxy-7,12-diketocholanoic acid CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H36O5 CH$EXACT_MASS: 404.2563 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 CH$LINK: CHEBI 138389 CH$LINK: LIPIDMAPS LMST04010192 CH$LINK: PUBCHEM CID:3080560 CH$LINK: INCHIKEY MAFJMPFLJJCSTB-FQBQTYDJSA-N CH$LINK: CHEMSPIDER 2338317
AC$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 4.147 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.2631 MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636 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: splash10-0a4j-3897000000-a12df6e485b3ff26b4a3 PK$NUM_PEAK: 827 PK$PEAK: m/z int. rel.int. 45.0911 52 1 47.1062 94 3 48.0315 64 2 50.0235 94 3 51.9941 52 1 56.0366 62 2 58.1721 128 4 62.2601 38 1 63.0679 70 2 66.1033 50 1 68.001 46 1 68.0256 38 1 68.0474 38 1 69.0333 442 15 69.0692 1508 52 70.1922 54 1 71.0851 132 4 73.0279 256 8 73.0643 130 4 74.0002 64 2 74.0593 42 1 74.1084 76 2 75.232 100 3 75.2688 52 1 75.9898 54 1 76.0271 76 2 79.0538 4082 141 80.0102 38 1 81.0693 9864 341 83.0486 1878 65 83.085 3038 105 85.0643 2394 82 86.0114 112 3 87.0909 86 2 87.1746 48 1 89.0711 38 1 90.0784 56 1 91.054 1776 61 91.096 112 3 92.2501 82 2 93.0695 10134 350 93.9888 118 4 94.0053 102 3 94.0727 564 19 94.1109 52 1 94.2136 54 1 95.0849 11146 386 96.0161 90 3 96.0289 38 1 96.0893 656 22 96.2088 76 2 96.9766 50 1 97.064 508 17 97.2159 68 2 98.0028 176 6 98.1305 70 2 99.0435 1844 63 99.0813 270 9 99.9789 106 3 101.0238 66 2 101.0596 850 29 101.2845 76 2 102.0333 38 1 102.2183 42 1 103.0389 42 1 104.0703 130 4 105.0693 5090 176 106.0166 40 1 106.0738 454 15 107.0852 8168 282 108.032 64 2 108.056 60 2 108.09 682 23 108.2808 52 1 109.0652 638 22 109.1008 3204 110 110.1039 226 7 111.0449 78 2 111.0552 66 2 111.066 40 1 111.2099 36 1 113.059 414 14 113.096 92 3 113.1534 42 1 114.0877 72 2 114.2342 68 2 115.0536 140 4 116.0677 50 1 117.042 42 1 117.0693 684 23 117.1855 66 2 118.017 156 5 118.0263 74 2 118.0742 88 3 118.111 40 1 118.1361 68 2 119.085 2310 80 120.0436 152 5 121.0067 118 4 121.0643 694 24 121.1002 1428 49 121.1427 126 4 121.9948 68 2 122.0678 36 1 122.0823 56 1 122.1874 68 2 122.9791 36 1 123.0809 506 17 123.1164 426 14 123.9885 46 1 124.0059 80 2 124.0267 44 1 125.0091 64 2 125.0598 56 1 125.0962 290 10 125.9823 72 2 125.99 124 4 126.0203 50 1 126.053 40 1 126.0674 36 1 126.0778 68 2 126.1032 54 1 126.1392 42 1 127.0473 50 1 127.0757 96 3 127.9742 40 1 128.0792 114 3 129.0501 60 2 129.0705 332 11 129.1141 76 2 129.2056 72 2 130.1113 54 1 131.0845 1028 35 131.9914 80 2 132.0454 56 1 133.0646 74 2 133.1008 1150 39 133.1437 70 2 134.0217 38 1 134.1786 164 5 134.2228 36 1 135.0175 46 1 135.0805 264 9 135.1163 386 13 135.1381 52 1 135.2177 66 2 135.2688 78 2 136.0833 40 1 136.1657 92 3 137.0325 36 1 137.0546 62 2 138.0157 50 1 139.0754 78 2 140.012 50 1 140.0435 46 1 140.0787 42 1 140.1417 60 2 140.2133 54 1 141.069 264 9 141.2637 78 2 141.2784 56 1 142.0266 44 1 142.0777 266 9 143.0855 1074 37 143.2378 80 2 143.9847 74 2 144.0086 70 2 144.2096 96 3 145.1006 2300 79 145.9972 44 1 146.0114 62 2 146.054 84 2 146.1043 204 7 146.1181 92 3 146.1663 48 1 146.2042 38 1 147.0799 240 8 147.1167 2152 74 148.1198 182 6 149.0956 468 16 149.132 264 9 149.1542 68 2 150.0456 70 2 150.0546 48 1 150.1121 64 2 150.1365 58 2 151.0067 86 2 151.0742 38 1 151.0955 78 2 151.1794 50 1 152.0009 66 2 152.1031 38 1 152.2696 104 3 153.0398 84 2 153.0694 140 4 153.0914 134 4 153.112 76 2 153.1496 42 1 154.0347 42 1 154.053 94 3 154.0775 288 9 154.0942 38 1 154.1082 126 4 154.249 70 2 155.0224 164 5 155.0649 110 3 155.0845 1402 48 156.0365 134 4 156.0926 204 7 156.1931 38 1 156.2457 66 2 157.0648 192 6 157.1004 3526 122 158.0015 42 1 158.032 46 1 159.0802 254 8 159.1163 4264 147 159.9861 82 2 160.0139 92 3 160.0244 42 1 160.1211 472 16 160.1448 46 1 161.0806 62 2 161.0947 402 13 161.1322 1230 42 161.1788 112 3 162.1024 52 1 162.1347 50 1 163.0602 70 2 163.0748 110 3 163.1115 1272 44 164.0422 54 1 164.9824 40 1 165.0697 514 17 165.0908 68 2 165.1145 70 2 165.1269 236 8 166.0128 52 1 166.0769 206 7 166.1349 70 2 166.1774 102 3 166.1923 48 1 166.251 36 1 167.0222 46 1 167.0462 110 3 167.0724 100 3 167.0855 788 27 167.1065 46 1 167.1321 80 2 168.0047 72 2 168.0198 70 2 168.0568 98 3 168.0922 556 19 169.1005 3076 106 169.9983 36 1 170.1042 394 13 171.0807 322 11 171.1165 1894 65 172.0008 62 2 172.0356 38 1 172.0804 122 4 172.1193 148 5 172.2607 40 1 173.0548 82 2 173.0764 62 2 173.0966 642 22 173.1188 122 4 173.1315 1044 36 174.1372 314 10 174.1985 58 2 174.2387 62 2 175.0181 74 2 175.0753 224 7 175.1114 448 15 175.1448 132 4 175.1578 78 2 175.987 70 2 176.0826 42 1 176.1622 44 1 176.2142 74 2 176.2563 78 2 176.9976 100 3 177.0496 46 1 177.0715 122 4 177.0897 184 6 177.2416 42 1 178.0665 40 1 178.0782 142 4 178.1468 90 3 178.1918 64 2 179.086 532 18 179.1038 36 1 179.1416 140 4 180.0295 128 4 180.0573 48 1 180.0941 232 8 180.1592 48 1 180.1882 70 2 181.0126 116 4 181.0291 70 2 181.086 84 2 181.1007 1304 45 181.1206 182 6 182.0585 36 1 182.0697 44 1 182.1078 686 23 182.2031 46 1 183.1163 4466 154 183.9865 58 2 184.0196 86 2 184.0726 46 1 184.1197 432 14 185.0958 378 13 185.1321 5206 180 186.0989 84 2 186.1344 616 21 187.0189 70 2 187.0528 86 2 187.0638 158 5 187.0755 118 4 187.1114 406 14 187.1339 74 2 187.1474 688 23 188.0117 36 1 188.032 40 1 188.0559 116 4 188.1578 112 3 188.9916 44 1 189.0574 60 2 189.0908 146 5 189.1271 298 10 190.0397 42 1 190.0942 114 3 191.0548 72 2 191.0905 80 2 191.1053 340 11 191.1421 80 2 191.1744 72 2 191.1997 84 2 192.0693 56 1 192.0918 158 5 192.1032 82 2 192.1493 52 1 192.1946 40 1 193.1003 420 14 193.1204 94 3 193.1804 58 2 194.0043 44 1 194.1068 528 18 194.1273 88 3 194.1529 40 1 195.1167 9414 326 196.1215 1246 43 196.1783 102 3 197.1319 10072 348 198.1353 1144 39 199.1109 638 22 199.1473 3494 121 200.024 90 3 200.1152 98 3 200.1517 372 12 200.1757 84 2 200.1892 54 1 201.0487 56 1 201.0698 106 3 201.0922 186 6 201.1279 390 13 201.1628 544 18 201.205 64 2 201.2571 38 1 201.999 42 1 202.0418 90 3 202.1003 42 1 202.1098 68 2 202.1672 152 5 203.0018 80 2 203.0622 46 1 203.1065 270 9 203.1422 356 12 203.1806 156 5 204.0053 82 2 204.0292 36 1 204.0529 44 1 204.2434 64 2 204.266 46 1 205.0004 38 1 205.0252 72 2 205.0741 56 1 205.1011 152 5 205.1205 340 11 205.1541 56 1 205.253 38 1 206.0645 74 2 206.1005 72 2 206.1097 180 6 206.1291 146 5 206.2365 64 2 207.1161 1182 40 208.0277 52 1 208.0518 84 2 208.0829 72 2 208.0967 56 1 208.1226 872 30 208.1466 44 1 208.1925 50 1 209.1322 7886 273 210.0195 94 3 210.1059 78 2 210.1372 1010 34 211.1475 8122 281 212.1514 870 30 213.1276 2198 76 213.1635 980 33 214.1139 48 1 214.1295 228 7 214.1674 156 5 214.2294 38 1 215.1028 148 5 215.1429 1804 62 215.1652 94 3 216.0914 38 1 216.1144 60 2 216.1473 188 6 216.9762 42 1 216.9911 44 1 217.1011 66 2 217.1226 214 7 217.1583 184 6 217.205 40 1 217.2393 38 1 218.1054 80 2 218.1193 46 1 218.2697 76 2 218.9946 94 3 219.0394 60 2 219.0691 102 3 219.1168 480 16 219.1355 166 5 220.0319 56 1 220.1236 144 4 221.0117 78 2 221.0975 242 8 221.1327 1504 52 221.1542 272 9 222.0386 38 1 222.1376 458 15 222.1568 70 2 223.1112 682 23 223.1477 7028 243 224.1155 130 4 224.1515 1002 34 225.1278 2536 87 225.1633 932 32 226.0286 42 1 226.0842 74 2 226.1305 232 8 226.1672 128 4 227.142 1534 53 227.1767 250 8 228.0312 86 2 228.0551 42 1 228.1456 378 13 228.1667 68 2 229.1585 2664 92 230.163 342 11 231.0084 52 1 231.0394 40 1 231.1179 202 6 231.1375 198 6 231.1761 118 4 232.0118 46 1 232.0953 64 2 232.1248 144 4 233.0025 38 1 233.0244 106 3 233.133 494 17 233.1536 216 7 234.1393 340 11 234.156 106 3 234.175 40 1 235.1474 2442 84 236.0925 72 2 236.1182 104 3 236.153 870 30 237.1267 516 17 237.1636 3288 113 238.1275 234 8 238.1678 610 21 239.0577 86 2 239.091 60 2 239.1435 1168 40 239.1793 438 15 240.02 60 2 240.0381 52 1 240.128 54 1 240.1469 214 7 240.1834 138 4 241.1218 1914 66 241.1583 752 26 242.0834 58 2 242.0964 58 2 242.126 180 6 242.1607 108 3 243.1375 6570 227 243.9917 72 2 244.1243 98 3 244.1411 1064 36 244.2045 58 2 245.1322 254 8 245.1535 428 14 245.1912 40 1 245.9837 90 3 246.0307 62 2 246.1222 56 1 246.1403 204 7 246.1594 158 5 246.2197 36 1 247.0524 90 3 247.0645 46 1 247.1465 578 20 247.1759 78 2 247.192 82 2 248.0686 36 1 248.1187 92 3 248.1533 342 11 248.1724 56 1 248.2261 44 1 249.1632 3466 120 250.1371 72 2 250.1701 1162 40 251.142 1190 41 251.1785 3094 107 252.0871 54 1 252.1446 208 7 252.1825 434 15 252.23 50 1 252.2636 78 2 253.037 40 1 253.0587 66 2 253.0937 48 1 253.1068 64 2 253.1583 472 16 253.1833 98 3 253.1947 246 8 253.203 164 5 253.2477 44 1 254.0442 42 1 254.1618 250 8 254.2251 70 2 255.0659 40 1 255.1181 84 2 255.1366 778 26 255.1743 700 24 256.1402 90 3 256.18 84 2 257.136 90 3 257.1533 1534 53 257.1885 306 10 258.0291 122 4 258.1403 170 5 258.155 314 10 258.1715 42 1 258.198 46 1 259.05 72 2 259.0914 124 4 259.1047 66 2 259.133 632 21 259.1674 212 7 259.2192 116 4 259.2314 46 1 259.9908 96 3 260.0646 64 2 260.1123 80 2 260.1356 134 4 260.154 282 9 260.2449 38 1 261.1277 40 1 261.1624 652 22 261.2639 80 2 261.9784 82 2 262.0765 50 1 262.1344 86 2 262.1523 40 1 262.1695 210 7 263.179 2684 92 264.0308 74 2 264.0443 36 1 264.1452 72 2 264.1583 42 1 264.1841 502 17 264.2143 42 1 265.1233 52 1 265.1573 476 16 265.1959 512 17 265.217 36 1 265.2825 90 3 266.01 36 1 266.088 84 2 266.1605 112 3 266.1894 44 1 266.2029 150 5 266.2347 58 2 267.0808 64 2 267.1123 42 1 267.1381 110 3 267.1738 638 22 267.2104 98 3 268.0879 94 3 268.1808 366 12 268.1997 52 1 269.1527 2048 70 269.1905 476 16 269.2145 132 4 269.2861 138 4 270.1264 42 1 270.1583 470 16 270.1915 74 2 270.9881 94 3 271.0655 54 1 271.1484 150 5 271.1691 380 13 272.0183 36 1 272.1538 104 3 273.145 50 1 273.1625 752 26 273.1826 104 3 274.1517 80 2 274.1684 242 8 274.1886 38 1 275.0385 50 1 275.1445 76 2 275.1589 42 1 275.1805 424 14 276.0433 58 2 276.1566 98 3 276.1859 368 12 276.251 64 2 277.1595 530 18 277.1943 770 26 278.1595 126 4 278.201 432 14 279.061 52 1 279.1753 632 21 279.2105 574 19 279.2703 58 2 279.2913 38 1 280.0616 36 1 280.1798 102 3 280.2035 44 1 280.2156 40 1 280.2872 48 1 281.0311 38 1 281.0994 40 1 281.1545 422 14 281.1901 250 8 281.2248 240 8 282.1564 126 4 282.1938 118 4 282.2324 64 2 283.1679 1054 36 283.187 106 3 284.1457 132 4 284.1718 152 5 284.2834 58 2 285.1794 148 5 286.0645 68 2 286.1225 48 1 286.1691 104 3 286.1905 204 7 287.1268 58 2 287.1781 404 13 288.0332 78 2 288.1237 58 2 288.1429 38 1 288.1839 86 2 288.2385 36 1 289.1571 52 1 289.196 894 30 290.079 70 2 290.0982 74 2 290.2014 1036 35 291.0637 130 4 291.1739 2030 70 291.2098 1504 52 291.9725 48 1 291.9885 68 2 292.0462 90 3 292.1113 52 1 292.1766 538 18 292.2125 398 13 292.2768 42 1 293.0944 78 2 293.1659 68 2 293.1894 1110 38 293.2255 96 3 294.1041 38 1 294.1627 110 3 294.1927 368 12 294.2212 62 2 295.0222 68 2 295.1707 1122 38 295.2075 200 6 295.2416 580 20 296.0297 52 1 296.1523 46 1 296.1745 306 10 296.2104 124 4 296.2465 146 5 297.0376 46 1 297.0524 64 2 297.186 866 29 297.2161 46 1 297.2787 48 1 298.1878 122 4 299.0602 40 1 299.1339 52 1 299.1885 52 1 299.2672 110 3 300.1871 442 15 301.006 52 1 301.192 136 4 301.2757 46 1 302.1784 56 1 303.1333 36 1 303.1688 44 1 303.184 52 1 303.2111 178 6 304.0391 36 1 304.1025 40 1 304.185 44 1 304.2177 48 1 305.2261 28844 999 306.229 5912 204 307.1004 44 1 307.1572 40 1 307.2065 392 13 307.2326 640 22 308.0299 48 1 308.2101 114 3 309.1853 3118 107 309.2213 792 27 309.9943 62 2 310.1896 606 20 310.2244 234 8 311.2006 2394 82 311.2274 148 5 312.086 44 1 312.2048 472 16 312.2267 72 2 313.179 64 2 313.2012 36 1 313.2771 42 1 314.1705 36 1 315.2101 1580 54 316.215 318 11 316.2373 40 1 317.2178 160 5 318.1929 96 3 319.2029 74 2 320.1209 48 1 320.1311 52 1 321.0197 46 1 321.1869 96 3 321.222 52 1 321.2555 38 1 322.0395 60 2 322.0698 38 1 322.1006 42 1 322.1947 150 5 323.2365 9522 329 324.133 116 4 324.2412 1940 67 325.1521 40 1 325.172 46 1 325.2145 172 5 325.2455 236 8 326.2234 92 3 327.1984 70 2 327.2321 112 3 327.9975 98 3 328.2344 46 1 329.2122 144 4 331.0753 42 1 331.2109 38 1 331.2576 40 1 332.0813 38 1 333.2209 5884 203 334.2249 1812 62 335.0202 54 1 335.0683 40 1 335.2258 106 3 336.1217 86 2 336.209 336 11 336.2614 38 1 337.0157 50 1 337.2109 90 3 339.2494 62 2 340.1692 52 1 340.2137 42 1 341.0082 50 1 341.2484 478 16 341.2809 36 1 342.2246 56 1 342.257 56 1 343.2394 36 1 345.9982 40 1 346.1525 40 1 348.0845 36 1 348.2277 54 1 351.2316 18438 638 352.2349 3940 136 353.2373 312 10 353.2593 54 1 357.1562 60 2 359.2591 116 4 369.242 15826 548 370.246 3316 114 371.1763 42 1 371.2488 320 11 372.2535 58 2 374.2063 42 1 379.1202 46 1 381.1359 44 1 387.254 70 2 388.2464 52 1 388.2587 78 2 413.9907 86 2 //