MassBank Record: RP026903



 5?-CHOLANIC ACID-3?-OL-6_7-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: RP026903
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-6_7-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 269

CH$NAME: 5?-CHOLANIC ACID-3?-OL-6_7-DIONE CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H36O5 CH$EXACT_MASS: 404.2563 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C24H36O5/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/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1 CH$LINK: INCHIKEY FRIRHJVKXFYECW-ZTERCDMUSA-N CH$LINK: CHEMSPIDER 21403088
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$CHROMATOGRAPHY: RETENTION_TIME 4.983 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.2627 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$SPLASH: splash10-0kaj-4985000000-3b804fa3334b20534ff1 PK$NUM_PEAK: 661 PK$PEAK: m/z int. rel.int. 48.008 78 10 50.0605 66 8 54.1618 64 8 57.0697 90 11 60.0083 74 9 61.0153 56 7 61.9876 40 5 68.0372 48 6 68.0581 164 21 68.1192 36 4 70.0164 60 7 70.029 44 5 73.0029 66 8 73.0643 48 6 73.2525 42 5 74.0157 44 5 77.9955 66 8 81.0691 5766 759 82.1568 42 5 83.0488 952 125 83.0855 610 80 84.136 72 9 85.064 1412 185 87.9896 52 6 89.0014 36 4 90.0053 46 6 91.0535 1622 213 93.0691 4506 593 94.0496 46 6 95.0848 7588 999 96.0648 42 5 96.9773 40 5 97.0167 50 6 97.0399 36 4 97.0645 434 57 97.1013 524 68 98.0599 68 8 99.0434 740 97 99.0797 1520 200 100.048 52 6 101.0596 572 75 103.0411 58 7 104.1619 60 7 105.0695 2668 351 106.0295 60 7 106.0733 208 27 106.1204 58 7 107.0489 300 39 107.0851 2704 355 108.0888 318 41 109.0642 890 117 109.0866 46 6 110.0608 50 6 110.0677 96 12 110.1302 42 5 110.2458 118 15 111.0164 110 14 111.0684 108 14 111.0807 336 44 111.1964 46 6 111.2106 50 6 115.0747 38 5 115.1683 62 8 115.2489 38 5 116.1978 66 8 117.069 584 76 118.1561 60 7 119.0851 1300 171 120.0424 92 12 120.0881 78 10 121.0643 562 73 121.1009 790 104 122.0681 80 10 122.1049 240 31 123.0158 62 8 123.0805 1174 154 124.084 200 26 124.1301 36 4 125.0227 42 5 125.0963 140 18 125.1295 80 10 126.0021 54 7 128.0098 40 5 128.0192 48 6 128.0575 58 7 128.1782 106 13 130.0345 84 11 130.0736 106 13 130.0863 46 6 130.1771 36 4 131.1171 54 7 131.1654 72 9 131.9687 60 7 131.9813 68 8 132.0279 70 9 132.0689 132 17 132.2823 64 8 133.0646 80 10 133.1004 946 124 133.2007 74 9 134.1061 78 10 135.1168 252 33 135.2541 142 18 135.9914 42 5 136.1575 66 8 137.0955 56 7 137.1166 36 4 138.0168 38 5 139.0015 56 7 139.0751 42 5 139.1535 62 8 140.1978 70 9 141.1222 56 7 142.0573 74 9 142.1925 62 8 143.1637 52 6 144.0174 54 7 144.0566 74 9 144.093 158 20 145.0634 208 27 145.1004 1650 217 146.0721 38 5 146.0827 80 10 146.108 206 27 147.0792 276 36 147.1154 1232 162 149.0571 132 17 149.0955 436 57 150.0996 130 17 150.1361 40 5 150.2344 70 9 151.111 448 58 152.116 82 10 153.0904 102 13 153.1274 38 5 154.0254 42 5 154.0961 54 7 155.0733 162 21 155.1531 48 6 155.9695 112 14 155.9921 40 5 156.0313 50 6 156.0902 218 28 156.2089 136 17 157.0658 64 8 157.1007 1082 142 158.0682 96 12 158.1057 252 33 158.1882 48 6 159.0807 528 69 159.116 1582 208 159.976 98 12 159.9861 54 7 160.0869 192 25 160.1193 232 30 160.2192 48 6 161.001 68 8 161.0594 62 8 161.0711 78 10 161.0952 874 115 161.1313 604 79 161.9985 60 7 162.0193 50 6 162.1361 68 8 162.1811 46 6 163.023 56 7 163.0382 68 8 163.1112 948 124 164.2339 48 6 165.0688 118 15 166.0715 38 5 167.0842 164 21 167.1042 62 8 167.9687 84 11 168.0583 70 9 168.0863 132 17 168.9882 50 6 169.0175 78 10 169.1002 460 60 170.0079 38 5 170.0689 38 5 170.0901 50 6 170.1016 82 10 170.1907 40 5 171.0024 60 7 171.0799 420 55 171.1156 1190 156 171.2534 62 8 172.0161 40 5 172.1206 152 20 172.1454 52 6 172.2396 68 8 173.0382 102 13 173.0953 1926 253 173.1316 1524 200 174.1012 294 38 174.136 204 26 174.1852 52 6 175.0755 184 24 175.1111 2626 345 176.0226 40 5 177.091 290 38 177.1279 302 39 177.2571 42 5 178.0724 82 10 178.1318 60 7 179.087 102 13 179.1065 688 90 179.1391 94 12 179.2004 44 5 179.2359 42 5 180.0383 38 5 180.0749 36 4 180.0921 74 9 181.1017 630 82 181.1239 144 18 181.1993 60 7 181.2748 70 9 182.11 166 21 183.0292 74 9 183.0758 78 10 183.1169 514 67 184.017 50 6 184.0835 56 7 184.1244 144 18 184.2017 46 6 185.0103 50 6 185.0966 196 25 185.1322 976 128 186.0146 38 5 186.0404 54 7 186.08 44 5 186.0987 144 18 186.1375 328 43 186.2407 50 6 187.0128 50 6 187.0752 72 9 187.0884 48 6 187.1116 818 107 187.1484 230 30 188.0688 52 6 189.0906 196 25 189.1272 1378 181 190.0943 82 10 190.1321 98 12 190.1444 38 5 190.1691 36 4 191.0225 78 10 191.0585 60 7 191.0849 100 13 191.1061 1110 146 191.1428 276 36 191.1753 102 13 192.1112 92 12 192.137 48 6 193.0658 58 7 193.1019 306 40 193.1199 324 42 193.1949 38 5 194.1066 232 30 194.2031 66 8 195.0813 88 11 195.1174 766 100 195.139 132 17 195.9995 58 7 196.0826 64 8 196.1225 308 40 196.1953 52 6 196.2252 46 6 197.0959 222 29 197.1114 64 8 197.1308 1110 146 197.1874 70 9 198.1036 106 13 198.1211 58 7 198.1379 180 23 198.1578 54 7 198.9982 102 13 199.1118 696 91 199.1477 1254 165 199.9834 88 11 200.1127 62 8 200.1206 126 16 200.1511 388 51 201.0909 126 16 201.1267 2398 315 201.164 164 21 202.1301 334 43 202.1608 62 8 203.0242 48 6 203.0622 38 5 203.0869 74 9 203.1037 230 30 203.14 172 22 204.1101 38 5 204.1832 64 8 204.2814 60 7 205.1028 52 6 205.1204 112 14 206.1149 48 6 207.115 462 60 207.1381 220 28 208.0249 44 5 208.1236 118 15 208.1557 70 9 208.2602 46 6 209.0931 158 20 209.1325 1312 172 209.2249 80 10 210.0043 48 6 210.0672 36 4 210.1006 38 5 210.1368 320 42 210.2538 36 4 211.1112 252 33 211.1321 46 6 211.1483 852 112 212.0386 38 5 212.0795 44 5 212.1146 312 41 212.1525 274 36 213.0929 44 5 213.1271 866 114 213.1491 102 13 213.163 764 100 213.2454 48 6 214.13 226 29 214.169 158 20 215.0823 84 11 215.1433 1570 206 215.1764 178 23 215.9678 44 5 216.0181 40 5 216.1468 268 35 216.2832 40 5 217.1022 52 6 217.1213 356 46 217.1569 192 25 217.2409 44 5 217.2894 112 14 218.0541 48 6 218.1072 60 7 218.1251 98 12 219.0906 44 5 219.1166 296 38 219.1382 104 13 219.1765 52 6 220.1056 42 5 221.0613 46 6 221.1327 852 112 221.1514 120 15 222.0862 120 15 222.0993 40 5 222.1384 202 26 223.1119 224 29 223.1478 1180 155 224.1154 118 15 224.1318 40 5 224.1537 204 26 225.0931 60 7 225.1251 1194 157 225.1627 770 101 225.1815 104 13 226.0873 44 5 226.1308 514 67 226.1663 232 30 227.1074 124 16 227.1419 1446 190 227.179 216 28 228.1474 524 68 228.1817 104 13 229.1225 140 18 229.1573 1112 146 229.1823 74 9 230.0131 36 4 230.062 54 7 230.1075 80 10 230.1471 36 4 230.1619 142 18 231.1206 66 8 231.1376 450 59 232.1426 122 16 232.9979 58 7 233.1329 234 30 233.1509 74 9 234.0401 52 6 234.0971 72 9 234.1483 38 5 235.0353 76 10 235.1093 96 12 235.1466 898 118 236.1174 74 9 236.1362 54 7 236.1536 324 42 237.1269 228 30 237.1644 422 55 237.1828 48 6 238.1355 92 12 238.1672 50 6 239.1048 58 7 239.1437 766 100 239.1793 272 35 239.1976 58 7 240.0693 52 6 240.112 38 5 240.1464 98 12 240.1867 694 91 241.123 62 8 241.1584 848 111 241.1926 382 50 242.1635 276 36 242.1872 100 13 242.1985 102 13 243.137 610 80 243.1718 140 18 244.0741 42 5 244.1246 36 4 244.1444 112 14 244.1605 36 4 245.1331 214 28 245.1531 174 22 245.1669 118 15 245.1913 66 8 246.1167 46 6 246.1367 190 25 246.1606 92 12 246.204 44 5 246.2411 38 5 247.1472 248 32 247.1696 56 7 248.1492 68 8 249.0643 46 6 249.1253 168 22 249.1632 754 99 250.107 46 6 250.1299 50 6 250.1712 386 50 250.2125 46 6 250.237 52 6 251.1253 42 5 251.1423 410 53 251.1789 258 33 251.1996 64 8 252.0528 52 6 252.1493 112 14 252.1833 114 15 252.2321 40 5 253.1569 984 129 253.1922 290 38 254.1608 144 18 254.2351 48 6 255.0743 104 13 255.1385 174 22 255.1758 398 52 256.1252 48 6 256.1448 104 13 256.1797 160 21 256.2642 50 6 257.0381 66 8 257.1532 182 23 257.1882 102 13 257.2464 48 6 258.1091 40 5 258.136 36 4 258.1725 68 8 258.2054 132 17 259.0052 74 9 259.0562 96 12 259.148 366 48 259.2275 48 6 260.047 76 10 260.1551 176 23 260.1791 40 5 261.1473 522 68 261.1654 150 19 262.1211 72 9 262.1476 62 8 262.1584 96 12 262.1709 76 10 263.1429 300 39 263.1796 570 75 264.1492 144 18 264.1835 134 17 264.9995 68 8 265.0817 88 11 265.1573 166 21 265.1948 214 28 266.1593 48 6 266.1937 36 4 267.14 52 6 267.1552 36 4 267.1732 388 51 267.2104 58 7 268.1798 512 67 268.2208 52 6 269.0191 42 5 269.1546 156 20 269.1867 230 30 270.1604 70 9 271.145 50 6 271.1587 62 8 271.1708 196 25 271.208 46 6 272.1561 104 13 273.1623 334 43 274.126 68 8 274.1669 160 21 274.2023 46 6 274.2617 66 8 275.1383 44 5 275.177 102 13 275.1852 96 12 275.9789 36 4 276.1882 250 32 277.1577 822 108 277.1947 416 54 278.1126 36 4 278.1247 44 5 278.1629 260 34 278.2003 150 19 279.1733 154 20 279.1947 68 8 279.2118 50 6 280.2124 36 4 281.0732 104 13 281.1486 92 12 281.161 118 15 281.1882 258 33 281.2186 36 4 282.0802 58 7 282.1978 36 4 283.0529 40 5 283.075 62 8 283.2041 100 13 283.2223 44 5 284.1769 64 8 285.1633 100 13 285.1863 122 16 286.1268 38 5 286.1736 126 16 286.1867 122 16 287.0258 38 5 287.1422 76 10 287.1789 308 40 288.1365 64 8 288.18 80 10 289.1939 480 63 290.1661 248 32 290.2024 386 50 291.1734 738 97 291.2097 1420 186 292.1793 180 23 292.2151 282 37 293.0066 74 9 293.1889 368 48 293.2142 44 5 293.2265 76 10 294.196 224 29 294.2555 38 5 295.1475 38 5 295.1676 404 53 295.205 156 20 295.2423 162 21 295.2655 52 6 296.1761 86 11 296.2058 74 9 296.2384 38 5 297.2225 68 8 298.1171 38 5 298.1736 56 7 298.1926 74 9 299.0784 80 10 299.2165 38 5 300.0543 40 5 300.1882 548 72 300.9925 50 6 301.192 168 22 302.2091 74 9 302.2231 40 5 303.1758 182 23 303.2132 54 7 304.0619 46 6 304.1834 162 21 304.2141 214 28 305.19 384 50 305.2256 2846 374 306.1157 42 5 306.1932 198 26 306.2301 618 81 307.1456 38 5 307.2011 140 18 307.2372 88 11 308.2121 106 13 308.2796 78 10 309.1485 50 6 309.1846 386 50 309.2206 302 39 310.1939 132 17 310.2212 200 26 311.2 118 15 312.2065 38 5 313.0639 38 5 313.1789 58 7 313.2113 94 12 315.1202 76 10 315.2088 1466 193 316.2118 254 33 317.1937 38 5 318.1975 1106 145 319.1993 202 26 321.2207 108 14 322.1882 50 6 322.2317 88 11 323.2003 168 22 323.2357 978 128 324.0514 62 8 324.2044 88 11 324.2426 242 31 325.1538 54 7 326.1908 38 5 326.2199 80 10 327.1507 36 4 327.2323 46 6 327.2577 62 8 330.0628 66 8 331.2026 92 12 332.2237 62 8 333.2205 6620 871 334.225 1476 194 334.245 96 12 335.0659 38 5 335.2286 88 11 336.2079 264 34 337.212 88 11 339.2299 64 8 340.1049 66 8 340.198 46 6 341.0899 62 8 341.2108 70 9 341.2459 1190 156 341.9819 42 5 342.0808 40 5 342.2516 374 49 343.2564 74 9 344.122 44 5 350.1715 46 6 351.2313 7460 982 352.2347 2028 266 353.173 68 8 353.2411 108 14 354.214 44 5 354.242 56 7 369.2416 532 70 369.276 48 6 370.2459 184 24 371.2446 60 7 378.1467 36 4 385.1272 80 10 387.2128 70 9 387.2466 128 16 408.0489 62 8 //