MassBank Record: RP007603



 3-Ketocholanic Acid; 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: RP007603
RECORD_TITLE: 3-Ketocholanic Acid; 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 76

CH$NAME: 3-Ketocholanic Acid CH$NAME: AC1LBW7M CH$NAME: 4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O3 CH$EXACT_MASS: 374.2821 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C CH$IUPAC: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27) CH$LINK: CAS 1553-56-6 CH$LINK: PUBCHEM CID:543448 CH$LINK: INCHIKEY KIQFUORWRVZTHT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 473110
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$CHROMATOGRAPHY: RETENTION_TIME 6.211 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$FOCUSED_ION: PRECURSOR_M/Z 375.2894 MS$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$SPLASH: splash10-015a-9820000000-eaf9b02ee8384ba86a15 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 55.0537 164 78 60.0802 46 21 67.0537 1968 938 71.049 80 38 71.0851 44 20 77.038 68 32 79.0537 686 327 80.058 110 52 81.0696 2094 999 83.0494 230 109 83.0851 276 131 85.0514 60 28 85.0643 350 166 91.0538 232 110 92.0586 68 32 93.0695 1166 556 95.0854 1310 624 97.1006 82 39 99.0444 130 62 101.0338 74 35 101.0601 78 37 106.0741 190 90 107.0854 658 313 109.0647 56 26 109.1009 438 208 115.075 56 26 117.066 36 17 119.0848 522 249 121.1006 192 91 133.101 188 89 135.1175 320 152 136.0184 58 27 136.1197 122 58 143.0843 70 33 145.1002 198 94 147.1171 626 298 148.1207 154 73 149.1314 486 231 151.1132 80 38 156.0948 46 21 156.102 58 27 157.1008 70 33 159.1163 388 185 160.1217 52 24 161.095 50 23 161.1322 1000 477 162.0065 44 20 162.1371 84 40 163.1125 74 35 163.1476 122 58 169.1009 168 80 170.1064 70 33 171.1155 144 68 173.1318 208 99 175.1094 36 17 175.1484 362 172 177.0916 46 21 177.1275 234 111 178.0962 52 24 178.1323 38 18 179.1058 62 29 183.008 42 20 183.1159 136 64 185.1337 186 88 188.1516 48 22 189.0058 38 18 189.1228 68 32 189.162 56 26 191.1445 44 20 193.1202 40 19 195.1399 44 20 199.1438 36 17 201.1255 56 26 201.163 430 205 202.1661 42 20 203.141 42 20 204.1855 38 18 205.1583 82 39 210.1575 56 26 211.1464 136 64 213.1642 176 83 215.14 94 44 215.18 200 95 216.1833 78 37 220.1825 40 19 221.154 36 17 225.1627 100 47 227.1774 114 54 229.1914 52 24 239.1813 96 45 241.1954 74 35 241.2376 48 22 243.2097 96 45 257.2274 36 17 261.1818 50 23 265.1964 116 55 269.2141 38 18 269.2271 118 56 270.2333 48 22 275.2021 48 22 279.2123 76 36 289.2126 42 20 297.0773 50 23 297.2158 60 28 299.234 74 35 301.2225 66 31 316.2345 50 23 319.2449 50 23 321.2552 96 45 322.2599 60 28 338.0117 40 19 358.2853 98 46 //