MassBank Record: RP007602



 3-Ketocholanic Acid; 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: RP007602
RECORD_TITLE: 3-Ketocholanic Acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.211 min AC$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$SPLASH: splash10-0a4i-0239000000-7b6f5991f67d487687b9 PK$NUM_PEAK: 187 PK$PEAK: m/z int. rel.int. 68.1768 68 4 69.0658 36 2 81.0698 350 23 83.295 38 2 85.0654 158 10 93.0707 128 8 94.0731 68 4 95.0443 50 3 101.0605 100 6 104.2348 54 3 105.992 50 3 106.0128 64 4 107.0851 96 6 108.0284 44 3 109.0741 50 3 110.1307 38 2 111.077 74 5 120.1509 66 4 121.1022 200 13 122.0247 38 2 128.2144 40 2 133.1015 128 8 135.1169 168 11 136.0185 38 2 138.0788 36 2 141.0661 42 2 145.1011 70 4 147.1168 376 25 148.0063 60 4 148.1199 74 5 149.0973 68 4 149.1324 266 18 150.1394 46 3 153.0915 76 5 153.1264 56 3 153.1384 76 5 155.1057 58 3 159.1175 102 6 161.1325 986 67 162.1378 112 7 163.1118 118 8 167.0255 80 5 167.1057 122 8 167.1397 40 2 168.0191 38 2 168.0896 80 5 168.1762 62 4 170.0458 48 3 170.1081 50 3 170.2974 58 3 171.1014 58 3 171.1971 46 3 173.1328 198 13 175.1481 780 53 176.1536 38 2 178.1115 36 2 178.1304 48 3 178.1683 46 3 179.1082 60 4 179.1436 48 3 179.9937 48 3 181.1231 342 23 182.1261 66 4 184.1413 36 2 185.1329 84 5 187.1453 150 10 189.1632 388 26 190.1685 42 2 191.1435 98 6 192.0179 48 3 193.0152 74 5 193.1224 38 2 195.1381 564 38 201.1632 286 19 202.0654 42 2 203.142 136 9 203.1776 98 6 205.1598 96 6 206.1616 48 3 207.0187 124 8 207.1376 394 26 208.1402 94 6 209.1548 230 15 210.127 96 6 211.1449 78 5 212.0628 72 4 213.1267 60 4 213.1631 86 5 213.1815 60 4 214.1917 38 2 215.1784 336 22 216.1855 46 3 217.12 38 2 217.1588 130 8 217.1934 166 11 218.0966 40 2 219.1741 178 12 220.1768 144 9 221.1532 288 19 221.9967 40 2 222.16 46 3 223.049 68 4 223.0727 44 3 223.1697 98 6 224.1743 80 5 225.1623 114 7 227.18 48 3 229.159 624 42 229.196 228 15 229.2772 42 2 230.1628 72 4 230.198 38 2 231.1724 174 11 232.1781 36 2 233.1615 42 2 235.1711 338 23 236.0264 38 2 236.0816 64 4 236.1391 44 3 236.1724 62 4 237.1871 194 13 238.1877 46 3 238.1994 46 3 239.1759 78 5 240.0556 44 3 243.1278 44 3 243.1735 190 12 243.2113 196 13 244.2023 66 4 244.216 108 7 246.2082 86 5 247.003 74 5 247.1697 378 25 248.1745 52 3 249.1829 246 16 251.1762 60 4 253.0644 48 3 257.1891 96 6 257.2259 136 9 261.1839 488 33 262.1864 152 10 262.2967 66 4 264.014 42 2 264.2026 80 5 267.2085 60 4 269.0729 36 2 269.2 76 5 269.2247 86 5 270.2326 40 2 270.3017 56 3 271.2017 78 5 275.2003 412 28 279.1189 38 2 283.2391 74 5 284.1461 44 3 285.1577 60 4 291.0065 38 2 291.2311 56 3 292.2979 50 3 293.0474 36 2 295.241 38 2 297.219 42 2 297.257 80 5 301.2117 42 2 302.2191 68 4 303.1457 36 2 304.1357 120 8 305.2548 106 7 306.1863 64 4 312.111 38 2 316.1588 58 3 321.2592 804 54 322.2605 348 23 323.2605 38 2 328.1926 58 3 338.2623 40 2 339.2681 4326 295 340.273 1074 73 343.2175 70 4 357.2786 14620 999 358.2826 3736 255 359.1726 50 3 360.2686 36 2 361.1659 50 3 361.274 54 3 372.2805 76 5 375.2881 248 16 //