MassBank Record: RP026602



 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026602
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-0uy0-0009000000-73e17e69cd7214a2d60d PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 81.0697 778 4 85.0648 272 1 91.0543 218 1 93.0692 250 1 95.0847 1136 7 99.0434 1220 7 105.0696 268 1 107.0855 460 2 109.1007 362 2 113.0597 198 1 123.0795 892 5 145.1009 438 2 147.1163 548 3 149.0952 230 1 155.0843 226 1 158.0946 170 1 159.1164 764 4 161.1323 232 1 163.1109 170 1 167.1073 482 3 171.1173 176 1 173.0935 268 1 173.1319 184 1 175.1102 404 2 183.1169 550 3 185.1325 800 5 189.0899 176 1 191.1056 248 1 195.1162 1866 11 196.1199 188 1 197.1312 896 5 198.1363 220 1 199.1473 884 5 200.15 162 1 203.1049 198 1 205.1218 274 1 207.1179 164 1 209.1316 692 4 210.1338 230 1 211.1487 818 5 213.1289 258 1 215.1431 328 2 221.1323 176 1 223.1103 200 1 223.1463 754 4 224.1516 254 1 225.1271 342 2 226.1355 188 1 227.1419 190 1 229.1583 740 4 231.1359 296 1 235.1469 250 1 237.1623 166 1 241.1209 820 5 243.1379 3166 20 244.1416 510 3 244.1619 212 1 245.1494 332 2 247.167 334 2 249.1639 240 1 251.1451 260 1 251.1804 544 3 253.1591 218 1 255.1383 700 4 255.2561 210 1 256.1399 230 1 257.1535 460 2 257.1896 286 1 259.1326 1474 9 259.1697 160 1 260.1351 302 1 263.1813 272 1 269.1526 1836 11 269.1893 346 2 270.1572 374 2 271.1713 182 1 271.205 450 2 273.1595 166 1 281.1532 202 1 281.1899 184 1 283.169 406 2 284.2448 196 1 289.2146 230 1 291.1745 624 3 291.2109 198 1 293.1881 182 1 295.1691 310 1 297.1846 464 2 301.2873 178 1 305.2258 21424 135 306.2297 3760 23 307.2384 394 2 309.1847 2752 17 309.2207 302 1 310.1461 218 1 310.1884 448 2 311.2 704 4 312.2017 290 1 315.2108 1102 6 316.2124 242 1 323.2366 53806 340 324.24 11316 71 325.2456 824 5 329.2119 940 5 330.2141 192 1 332.2159 182 1 333.2208 13544 85 334.2251 2752 17 334.2538 184 1 335.2293 228 1 341.2477 5432 34 342.2503 1082 6 343.2525 160 1 351.2314 157950 999 352.235 45042 284 354.2401 286 1 359.2542 316 1 369.242 145506 920 370.2456 39986 252 371.2485 3692 23 372.2505 300 1 387.2526 98828 625 388.256 25168 159 389.2575 2384 15 390.2614 240 1 405.2635 3324 21 //