MassBank Record: RP007903



 5?-Cholanic Acid-3?-ol-6-one; 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: RP007903
RECORD_TITLE: 5?-Cholanic Acid-3?-ol-6-one; 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 79

CH$NAME: 5?-Cholanic Acid-3?-ol-6-one CH$NAME: 5alpha-CHOLANIC ACID-3alpha-OL-6-ONE CH$NAME: 4-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.2770 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28) CH$LINK: CAS 2393-61-5 CH$LINK: PUBCHEM CID:4579343 CH$LINK: INCHIKEY JWZBXKZZDYMDCJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3771956
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$CHROMATOGRAPHY: RETENTION_TIME 4.945 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 781.5613 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$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$SPLASH: splash10-0aea-5932000000-aa9b26bff5ff81c45481 PK$NUM_PEAK: 377 PK$PEAK: m/z int. rel.int. 44.9974 44 5 52.0182 60 7 57.0331 58 7 60.0438 44 5 61.1218 130 16 65.0381 256 31 66.0548 38 4 68.0578 204 25 69.0332 290 36 69.0693 1580 196 71.0488 226 28 71.0854 38 4 73.0644 46 5 77.0477 40 4 79.0058 108 13 79.0535 1912 238 79.0971 102 12 80.0588 42 5 81.0695 8022 999 82.2297 38 4 83.0494 1468 182 83.0855 1024 127 85.0642 1650 205 86.1875 50 6 90.0918 38 4 91.0538 1282 159 91.0635 222 27 93.0698 3786 471 94.0738 380 47 95.0854 7646 952 96.0884 880 109 97.0643 466 58 97.1014 416 51 98.0682 128 15 99.044 288 35 100.0488 110 13 101.0591 852 106 101.1743 52 6 103.0545 78 9 105.0697 1746 217 106.073 308 38 106.214 102 12 107.0854 2018 251 109.0643 1020 127 109.1011 1576 196 111.081 212 26 113.059 62 7 117.0703 150 18 119.0852 976 121 120.0213 36 4 121.0642 418 52 121.1009 1104 137 122.0696 68 8 122.0844 36 4 122.1663 36 4 123.0812 1104 137 123.1175 182 22 124.0838 46 5 127.0262 42 5 127.0754 354 44 127.1116 40 4 129.0086 38 4 133.1003 518 64 134.0367 58 7 135.0802 270 33 135.0921 90 11 135.1037 52 6 135.1161 860 107 135.1368 64 7 136.0119 86 10 137.0137 90 11 137.0961 312 38 139.0427 70 8 139.0745 54 6 141.9764 46 5 142.2287 68 8 143.0847 330 41 143.1538 74 9 144.0938 66 8 145.1005 1206 150 146.1039 122 15 147.0797 150 18 147.1159 1264 157 148.0188 36 4 148.1195 150 18 149.0963 400 49 149.1323 806 100 149.9943 50 6 150.1367 110 13 151.027 40 4 151.0747 60 7 151.1106 322 40 151.1472 44 5 152.0348 58 7 152.0713 36 4 153.0906 104 12 154.0937 62 7 155.033 44 5 155.0863 226 28 155.1291 40 4 157.1002 1086 135 158.1085 42 5 158.1416 40 4 159.1163 4780 595 159.978 70 8 160.0399 38 4 160.0847 42 5 160.12 376 46 161.0962 372 46 161.1322 1524 189 162.0348 38 4 162.0999 70 8 162.1366 98 12 163.1102 848 105 163.1481 206 25 163.1679 50 6 164.115 132 16 165.0308 42 5 165.0922 86 10 165.1262 236 29 166.0415 58 7 166.1318 92 11 167.1066 146 18 167.2215 68 8 169.1001 342 42 171.0815 100 12 171.0975 84 10 171.1164 750 93 171.1328 120 14 172.0142 118 14 172.1204 60 7 172.1466 54 6 173.0916 170 21 173.1321 1672 208 174.136 128 15 175.1112 2802 348 175.1475 818 101 175.984 62 7 176.1168 272 33 176.1528 102 12 176.1764 46 5 177.1271 2756 343 178.1314 284 35 178.1444 94 11 178.1797 56 6 178.9998 80 9 179.0859 106 13 179.1051 170 21 181.0146 82 10 181.1221 314 39 182.1078 72 8 182.1274 64 7 183.1165 368 45 184.121 192 23 185.0965 132 16 185.1124 90 11 185.1317 1396 173 186.1347 206 25 187.0584 118 14 187.1107 166 20 187.1472 994 123 188.1521 220 27 188.165 52 6 189.0294 40 4 189.1273 534 66 189.1641 340 42 190.1313 38 4 191.1427 482 60 191.1994 40 4 192.1255 82 10 192.146 230 28 192.9935 56 6 193.072 42 5 193.0995 36 4 193.1228 110 13 193.1565 62 7 195.115 276 34 195.1369 792 98 196.0616 52 6 196.1232 72 8 196.1413 112 13 197.132 806 100 198.1378 168 20 199.1101 150 18 199.1475 1860 231 200.1533 180 22 201.0422 44 5 201.0592 50 6 201.126 308 38 201.149 62 7 201.1625 410 51 201.183 38 4 202.1675 168 20 203.1048 110 13 203.1437 388 48 203.1761 116 14 203.2929 38 4 204.1523 38 4 205.1006 38 4 205.1206 152 18 205.1593 162 20 207.1161 98 12 207.1363 172 21 209.1333 116 14 209.153 126 15 210.1354 80 9 210.2322 44 5 211.1111 88 10 211.1483 530 66 212.1553 112 13 213.1283 156 19 213.1632 1304 162 214.1673 168 20 215.1445 548 68 215.1797 330 41 216.0585 48 5 216.1455 160 19 216.1865 76 9 217.1572 926 115 218.0344 76 9 218.1605 114 14 219.1355 106 13 219.173 48 5 220.0487 38 4 220.1541 56 6 220.1785 66 8 220.2521 50 6 221.1335 60 7 221.1505 72 8 222.1344 40 4 222.1733 58 7 223.1475 442 55 224.1275 66 8 224.1526 68 8 224.1834 40 4 225.1237 44 5 225.164 302 37 226.1633 54 6 226.1732 82 10 227.179 404 50 228.1509 58 7 228.1684 74 9 229.1189 42 5 229.1589 532 66 229.1954 58 7 231.1448 42 5 231.1726 202 25 232.1441 46 5 232.1793 70 8 233.1507 188 23 233.1896 134 16 234.1569 74 9 235.149 104 12 235.1692 500 62 236.1731 62 7 237.164 186 23 238.1674 40 4 239.1017 44 5 239.1779 436 54 240.1807 44 5 241.1586 262 32 242.0238 66 8 242.0833 44 5 242.1627 96 11 242.2006 138 17 243.0058 40 4 243.1369 82 10 243.1751 86 10 245.0791 42 5 245.1524 194 24 246.1568 48 5 247.1701 104 12 249.1621 170 21 249.1857 330 41 250.1661 162 20 251.1812 90 11 253.1542 88 10 253.193 192 23 253.9991 36 4 254.1672 36 4 254.2024 200 24 255.1761 96 11 255.2093 270 33 257.19 306 38 258.0501 84 10 259.1652 46 5 259.1758 114 14 261.1863 182 22 262.2362 42 5 262.9831 52 6 263.066 84 10 263.1772 292 36 263.2019 58 7 264.1827 102 12 265.1989 36 4 266.1648 38 4 266.1998 36 4 267.1728 82 10 267.2101 216 26 268.2114 62 7 269.1966 70 8 271.1762 50 6 271.2063 154 19 272.0199 36 4 272.1401 68 8 273.187 80 9 273.2184 104 12 275.1995 54 6 277.1925 246 30 278.1863 42 5 278.2064 74 9 281.188 298 37 282.1912 90 11 284.1869 44 5 285.1857 98 12 285.2229 72 8 286.1896 70 8 287.2095 100 12 289.19 60 7 289.9943 50 6 290.2179 54 6 291.0952 42 5 293.2313 70 8 294.229 78 9 294.9926 78 9 295.2072 420 52 295.2435 234 29 296.2078 118 14 297.224 118 14 299.2019 218 27 300.2294 50 6 301.2136 150 18 302.2542 50 6 303.2319 36 4 304.1464 52 6 304.9851 58 7 306.0998 38 4 309.2597 170 21 310.2307 42 5 310.2756 40 4 310.2985 36 4 311.2311 76 9 313.2164 362 45 314.2117 70 8 314.2555 64 7 315.2322 146 18 316.1088 56 6 316.1956 70 8 316.2347 60 7 316.2578 36 4 319.2189 44 5 319.2425 402 50 320.2454 80 9 322.2259 92 11 327.2012 60 7 327.2305 68 8 327.2668 100 12 328.2415 62 7 328.274 56 6 331.2285 62 7 331.2662 40 4 333.2228 54 6 337.2524 822 102 338.2534 318 39 340.2354 38 4 341.1796 84 10 344.1071 36 4 346.0863 36 4 355.2625 2010 250 356.2656 522 65 357.2413 58 7 357.2724 98 12 358.2495 50 6 373.2732 6756 841 374.2769 1710 212 375.124 60 7 375.2805 212 26 //