MassBank Record: RP007503



 Lithocholenic 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: RP007503
RECORD_TITLE: Lithocholenic 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 75

CH$NAME: Lithocholenic Acid CH$NAME: AC1N11MC CH$NAME: 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O3 CH$EXACT_MASS: 374.2821 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C CH$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/h11,13,15-21,25H,4-10,12,14H2,1-3H3,(H,26,27) CH$LINK: PUBCHEM CID:3972785 CH$LINK: INCHIKEY FEGCPHIPSRBREU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3192746
AC$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 5.860 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0748 MS$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: splash10-003v-6930000000-0f2cc04816f7a5232799 PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 52.0888 46 19 56.1775 76 32 59.0486 80 34 61.0883 56 23 65.0384 48 20 67.0295 64 27 71.0485 188 80 79.0538 764 326 80.0578 72 30 81.0693 2338 999 83.049 132 56 83.0848 418 178 85.0643 208 88 85.0758 52 22 88.2404 54 23 91.0388 46 19 91.0539 572 244 93.0694 982 419 94.0736 42 17 95.085 1456 622 97.0645 112 47 99.0223 48 20 105.0697 466 199 107.0585 58 24 107.0855 546 233 108.0882 66 28 109.0638 90 38 109.1009 394 168 110.1043 90 38 114.198 72 30 116.084 50 21 117.067 40 17 119.0857 118 50 121.101 514 219 123.0768 64 27 123.1177 54 23 133.1006 242 103 133.2731 46 19 134.104 126 53 135.117 396 169 135.2306 56 23 136.1196 62 26 138.1408 52 22 143.0848 52 22 145.1011 344 146 146.1055 76 32 147.1169 826 352 149.1324 378 161 151.9885 54 23 155.0326 36 15 155.0851 66 28 156.0089 68 29 156.0452 92 39 157.1021 112 47 159.1166 546 233 160.1245 58 24 161.1322 798 340 162.1357 72 30 163.1126 298 127 164.1506 62 26 169.0998 114 48 170.223 50 21 171.1158 86 36 173.1327 288 123 175.1105 104 44 175.1477 588 251 176.1154 58 24 176.1508 178 76 176.2351 42 17 177.1265 152 64 177.1623 66 28 178.1317 48 20 178.166 38 16 181.1221 140 59 183.0928 56 23 183.1169 44 18 185.1321 130 55 186.1377 180 76 187.1472 250 106 188.1505 42 17 189.1233 56 23 189.1644 218 93 191.1043 52 22 191.1417 112 47 195.1169 56 23 196.1229 52 22 197.1314 94 40 199.0244 88 37 199.0844 56 23 199.1476 96 41 201.1218 50 21 201.1622 292 124 201.277 58 24 202.1691 110 47 203.1798 154 65 207.1372 62 26 209.1507 66 28 211.148 86 36 213.1623 70 29 214.1665 158 67 215.1798 374 159 216.1875 72 30 217.158 44 18 217.1961 100 42 218.2018 62 26 219.1747 52 22 220.0635 40 17 221.1542 148 63 222.1488 46 19 225.1647 96 41 229.1934 76 32 233.149 116 49 235.1485 54 23 235.1693 68 29 238.19 64 27 241.192 94 40 243.1682 38 16 243.2103 168 71 245.2239 52 22 246.1852 64 27 247.1672 216 92 249.1717 42 17 249.185 44 18 250.191 40 17 257.1901 46 19 261.1858 100 42 263.2028 64 27 273.1812 70 29 275.1968 74 31 276.2048 46 19 279.2104 68 29 284.2462 40 17 287.203 80 34 295.2384 64 27 298.2591 42 17 313.2495 46 19 321.2512 40 17 339.2644 50 21 341.2407 78 33 355.9959 48 20 357.277 278 118 358.281 80 34 360.2646 62 26 //