MassBank Record: RP007601



 3-Ketocholanic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP007601
RECORD_TITLE: 3-Ketocholanic Acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$SPLASH: splash10-0a4i-0009000000-0125142b17c08d615c9b PK$NUM_PEAK: 168 PK$PEAK: m/z int. rel.int. 69.0083 40 1 75.1382 42 1 85.0647 78 2 102.1267 46 1 107.0859 68 2 110.0019 56 1 113.0915 48 1 115.2995 52 1 120.068 38 1 121.0982 40 1 122.0229 56 1 123.0538 48 1 134.2957 44 1 140.1154 58 1 143.1295 48 1 149.1311 42 1 152.0206 86 2 154.1342 46 1 156.2094 36 1 158.1186 38 1 161.1328 114 3 162.1732 74 2 166.0768 50 1 167.1055 46 1 168.0651 44 1 169.0594 42 1 169.1237 110 3 171.1054 94 3 175.0249 56 1 175.1128 36 1 175.1457 68 2 178.1061 40 1 180.1623 120 3 181.1192 38 1 182.0324 38 1 187.1456 56 1 187.1553 50 1 189.1134 66 2 198.2105 60 1 199.0507 40 1 199.2275 74 2 201.1383 36 1 201.1645 104 3 201.197 76 2 202.0382 54 1 202.1722 80 2 202.2423 40 1 203.1432 62 1 203.1813 76 2 204.1269 48 1 207.1375 144 4 208.143 46 1 208.1841 60 1 209.1027 36 1 209.2121 38 1 213.1106 42 1 214.2671 38 1 215.0935 54 1 215.1803 72 2 219.0071 56 1 219.1707 82 2 221.1541 62 1 224.0255 110 3 227.0212 50 1 227.1432 82 2 229.1547 102 3 229.1687 52 1 229.1824 36 1 229.1948 44 1 231.2129 48 1 233.1853 56 1 234.1874 46 1 235.171 80 2 237.1853 214 6 243.1728 36 1 243.2117 108 3 244.0048 38 1 245.0028 42 1 247.1684 104 3 248.0823 56 1 250.0963 42 1 250.2178 48 1 250.2624 38 1 255.1757 54 1 256.1195 40 1 257.2277 82 2 259.1905 64 2 261.0901 74 2 261.1373 42 1 271.108 48 1 271.3122 44 1 272.0926 50 1 272.1629 38 1 273.0807 40 1 273.9986 58 1 274.0171 44 1 275.1978 80 2 275.2316 36 1 277.0873 50 1 280.1544 42 1 285.1232 62 1 286.2854 76 2 288.091 58 1 290.2032 118 3 292.1075 56 1 294.1112 44 1 294.1361 56 1 294.2407 54 1 295.2482 44 1 297.0602 38 1 298.0389 38 1 298.237 42 1 299.0565 48 1 301.216 74 2 302.2017 70 2 303.1505 62 1 306.1816 44 1 307.0756 48 1 309.0083 56 1 313.2023 58 1 313.2768 52 1 314.1673 44 1 314.1789 56 1 314.2236 52 1 316.0741 36 1 317.2677 36 1 318.1557 58 1 319.245 54 1 319.2949 36 1 321.0399 68 2 321.0659 44 1 321.2231 50 1 321.2598 296 9 322.1324 40 1 322.2611 44 1 323.2262 38 1 324.2152 36 1 325.1209 70 2 327.1368 54 1 327.2709 64 2 329.0113 58 1 330.0896 46 1 330.2219 62 1 331.028 42 1 331.2158 80 2 332.0128 54 1 333.0397 46 1 334.2054 38 1 335.2471 46 1 335.9983 98 3 337.1887 44 1 339.2683 5442 175 340.2724 1212 39 341.2778 100 3 344.255 36 1 345.2647 102 3 349.0223 48 1 356.2811 74 2 357.2788 30996 999 358.2824 7176 231 359.0422 40 1 359.0608 56 1 362.2416 36 1 364.2174 44 1 371.1389 96 3 371.2788 44 1 375.2898 14954 481 377.2932 420 13 //