MassBank Record: RP007502



 Lithocholenic 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: RP007502
RECORD_TITLE: Lithocholenic 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 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 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 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: splash10-0a4i-0129000000-4c4874eba21998ac5416 PK$NUM_PEAK: 209 PK$PEAK: m/z int. rel.int. 67.054 164 4 69.0697 64 1 77.0264 64 1 83.085 162 4 85.0655 90 2 92.0583 72 1 92.2493 48 1 93.0415 58 1 93.0694 38 1 96.0884 38 1 101.0392 38 1 101.059 110 2 102.1149 102 2 105.0693 70 1 105.2781 50 1 106.1928 54 1 107.086 64 1 115.075 108 2 121.0378 44 1 121.0982 102 2 122.1099 60 1 131.033 90 2 131.0827 68 1 135.1176 80 2 137.0136 38 1 138.0474 70 1 142.1089 48 1 144.171 40 1 146.0242 62 1 147.1164 318 8 148.1192 86 2 149.0927 64 1 149.1329 228 6 151.1119 88 2 152.021 52 1 157.1959 40 1 159.1175 48 1 161.1326 676 18 162.065 86 2 162.1361 102 2 163.111 90 2 163.1486 406 10 165.0056 42 1 167.1057 94 2 169.1005 60 1 173.1333 86 2 174.1614 86 2 175.1479 510 13 176.0017 50 1 177.1267 58 1 177.1527 48 1 177.1867 50 1 179.0004 68 1 179.1418 96 2 180.1254 90 2 181.124 658 17 182.259 68 1 183.1153 38 1 185.1311 40 1 186.0216 62 1 187.148 150 4 189.1249 40 1 189.1629 614 16 191.0703 76 2 192.1357 46 1 193.1219 234 6 195.0411 42 1 195.138 638 17 196.124 74 1 197.9827 66 1 199.1453 40 1 200.1645 54 1 200.2517 44 1 201.1633 462 12 202.0609 38 1 202.1692 106 2 202.1913 44 1 203.1422 74 1 203.1784 514 13 204.1832 48 1 207.1374 706 18 208.1427 102 2 208.1888 40 1 208.9849 60 1 209.1305 48 1 209.1547 374 10 210.2181 50 1 211.0525 44 1 211.1476 108 2 213.0872 58 1 215.1788 978 26 216.1832 144 3 217.0365 38 1 217.1942 284 7 219.1707 142 3 221.0278 50 1 221.1518 460 12 223.1677 138 3 224.0824 64 1 225.0049 42 1 225.1707 68 1 226.1218 42 1 227.0839 66 1 227.1753 56 1 228.2663 44 1 229.1583 46 1 229.194 512 13 230.198 90 2 232.0008 38 1 234.1746 40 1 234.294 42 1 234.9879 72 1 235.0757 76 2 235.1553 42 1 235.169 170 4 236.0377 58 1 236.1715 128 3 236.9969 70 1 237.1834 192 5 240.198 46 1 241.1721 50 1 241.1944 76 2 243.1732 52 1 243.2097 676 18 244.0581 48 1 244.1828 48 1 244.2124 40 1 247.0757 64 1 247.1675 404 10 249.1844 176 4 249.2309 52 1 250.1703 42 1 250.1892 114 3 252.0565 54 1 254.1199 40 1 256.2279 80 2 257.185 126 3 258.1289 38 1 258.1949 82 2 258.2317 74 1 261.0343 38 1 261.1829 454 12 261.9995 44 1 262.1871 92 2 263.1996 182 4 264.0275 96 2 264.1984 60 1 265.2043 58 1 268.2146 40 1 270.1042 44 1 272.0139 46 1 272.2367 82 2 273.1803 76 2 274.2627 70 1 275.199 580 15 276.1982 64 1 278.1526 42 1 279.2065 42 1 280.0508 38 1 280.2295 44 1 281.2291 58 1 282.1416 38 1 284.25 38 1 287.0715 44 1 287.1317 50 1 288.0089 58 1 291.0701 38 1 291.2403 44 1 292.0607 52 1 292.2199 60 1 295.2432 92 2 296.032 40 1 297.2578 146 3 298.2681 70 1 299.0312 48 1 301.2157 122 3 302.0444 38 1 304.0493 56 1 305.2675 66 1 310.0613 58 1 310.2808 152 4 311.129 44 1 311.1453 48 1 312.2824 42 1 313.1884 44 1 315.2314 54 1 318.2911 64 1 321.2567 910 24 322.262 222 5 323.2483 44 1 326.0917 68 1 327.0071 38 1 339.102 94 2 339.2683 1802 48 339.9874 52 1 340.272 524 14 341.2734 148 3 342.2533 74 1 345.1254 46 1 346.1912 58 1 356.1866 44 1 356.2705 88 2 357.278 37284 999 358.2816 8574 229 359.061 44 1 359.2837 852 22 373.2731 68 1 374.2807 42 1 375.288 1446 38 //