MassBank Record: RP008002



 3?-Hydroxy-7 Ketolithocholic 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: RP008002
RECORD_TITLE: 3?-Hydroxy-7 Ketolithocholic 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 80

CH$NAME: 3?-Hydroxy-7 Ketolithocholic Acid CH$NAME: 4651-67-6 CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.2770 CH$SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 CH$LINK: CAS 4651-67-6 CH$LINK: CHEBI 82679 CH$LINK: LIPIDMAPS LMST04010150 CH$LINK: PUBCHEM CID:444262 CH$LINK: INCHIKEY DXOCDBGWDZAYRQ-AURDAFMXSA-N CH$LINK: CHEMSPIDER 392247
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$CHROMATOGRAPHY: RETENTION_TIME 4.972 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 781.5609 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$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$SPLASH: splash10-0a4i-0009000000-5dbc3bb2ccb9edde2fb0 PK$NUM_PEAK: 117 PK$PEAK: m/z int. rel.int. 79.0539 310 1 85.0641 584 3 93.0691 588 3 95.0852 1738 9 99.0442 322 1 101.0595 952 5 105.0698 504 2 107.0855 856 4 109.1005 766 4 111.0809 398 2 121.1013 398 2 123.0804 380 2 125.0964 238 1 131.0855 420 2 135.1161 358 1 137.0967 250 1 145.1009 646 3 149.1327 582 3 151.1108 428 2 157.1007 256 1 159.0661 184 1 159.1161 2638 14 160.1204 228 1 161.132 534 2 163.1111 244 1 165.1267 1186 6 167.1061 254 1 173.1324 1128 6 175.1107 344 1 175.1467 758 4 181.1214 908 4 185.1325 696 3 187.1484 374 2 189.1644 260 1 191.1084 224 1 191.143 1456 7 193.1214 484 2 195.1174 206 1 195.1378 530 2 197.1323 310 1 199.1477 2036 11 201.1635 418 2 203.1421 552 3 203.1811 288 1 204.1449 210 1 205.1229 472 2 207.1375 1154 6 208.1398 302 1 209.132 564 3 211.1461 314 1 213.1637 2112 11 214.1679 234 1 215.1773 752 4 217.1578 654 3 221.1536 404 2 223.1481 564 3 225.1638 378 2 227.1429 1298 7 227.179 1936 10 228.1454 334 1 228.1829 298 1 229.1582 628 3 230.1649 278 1 231.1736 476 2 232.1778 190 1 233.153 232 1 235.1693 278 1 237.1635 444 2 241.1583 1530 8 241.1952 1454 7 242.1615 360 1 243.1737 616 3 245.1546 582 3 245.1889 1304 7 246.1915 276 1 247.1687 2998 16 248.1724 520 2 249.1869 244 1 253.1942 256 1 255.1744 418 2 255.2099 686 3 256.2168 196 1 259.1697 1562 8 259.2064 286 1 260.1745 312 1 261.1845 1364 7 263.1802 266 1 273.1856 598 3 274.1884 250 1 275.2011 480 2 281.1862 306 1 287.2013 394 2 289.2135 256 1 293.2248 382 2 295.2059 338 1 295.2427 564 3 296.2456 198 1 299.2001 436 2 301.2158 194 1 309.2226 614 3 309.2594 1286 7 310.2639 302 1 313.2125 226 1 319.2422 9700 53 320.2458 1968 10 321.2495 228 1 327.2688 1126 6 328.2724 230 1 337.2524 73784 405 338.2556 18882 103 355.2631 181912 999 356.2663 56426 309 358.273 268 1 373.2734 69074 379 374.2774 19050 104 376.2812 218 1 391.2836 912 5 //