MassBank Record: RP026902



 5?-CHOLANIC ACID-3?-OL-6_7-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: RP026902
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-6_7-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.983 min AC$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$SPLASH: splash10-0udi-0009000000-7cc6e255dd447a889b9e PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 85.0648 134 1 99.0433 132 1 99.0799 1092 8 105.0705 160 1 119.0852 260 2 123.0815 160 1 135.9865 136 1 145.1 180 1 149.0947 174 1 157.1094 140 1 159.116 154 1 160.0689 156 1 163.1101 158 1 165.9938 134 1 171.08 172 1 171.1184 242 1 173.0955 482 3 173.133 278 2 175.0753 138 1 175.1111 1438 11 175.1472 150 1 176.1142 130 1 179.1064 186 1 181.1197 172 1 185.1316 156 1 187.1119 150 1 189.1279 324 2 191.1058 294 2 191.1427 294 2 192.1124 196 1 197.1413 142 1 199.1477 294 2 200.0507 136 1 201.1262 1066 8 201.1437 190 1 202.2051 150 1 203.1431 186 1 207.1368 354 2 209.1326 146 1 209.1506 178 1 211.147 352 2 213.1239 166 1 215.1422 1078 8 216.1463 130 1 217.1205 318 2 223.1484 162 1 224.1639 166 1 225.1262 140 1 226.1314 154 1 227.1432 748 5 228.146 146 1 228.2184 140 1 229.1581 684 5 230.1624 180 1 239.1431 274 2 240.1883 154 1 241.1573 814 6 243.1385 304 2 248.154 132 1 251.1449 170 1 251.1801 158 1 253.159 176 1 253.2013 140 1 253.9983 148 1 255.1395 134 1 255.1737 312 2 259.1652 154 1 261.1473 320 2 269.1545 292 2 269.1895 192 1 270.1913 136 1 274.0431 132 1 277.1576 138 1 289.1953 192 1 291.2096 710 5 292.2137 222 1 293.1921 152 1 295.1691 286 2 296.2446 160 1 297.2554 168 1 305.2265 2298 17 306.2297 452 3 307.2028 178 1 307.2322 152 1 307.2432 132 1 309.1854 236 1 309.2213 274 2 315.2098 880 6 316.2131 162 1 323.2364 2730 21 324.2395 766 5 333.2205 34834 270 334.2241 6332 49 335.2286 634 4 339.2313 242 1 341.2467 9520 73 342.2493 2274 17 343.2539 230 1 347.2703 140 1 351.2311 128550 999 352.2343 36052 280 353.2381 3094 24 354.2418 232 1 359.26 240 1 369.2415 82144 638 370.245 21534 167 371.2487 2032 15 372.2517 148 1 387.2521 13718 106 388.2556 3718 28 389.2584 548 4 405.2622 8274 64 407.269 272 2 //