MassBank Record: RP008102



 3?-Hydroxy-12 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: RP008102
RECORD_TITLE: 3?-Hydroxy-12 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 81

CH$NAME: 3?-Hydroxy-12 Ketolithocholic Acid CH$NAME: 12-Ketolithocholic acid CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.2770 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CH$LINK: CAS 5130-29-0 CH$LINK: LIPIDMAPS LMST04010155 CH$LINK: PUBCHEM CID:3080612 CH$LINK: INCHIKEY CVNYHSDFZXHMMJ-VPUMZWJWSA-N CH$LINK: CHEMSPIDER 2338365
AC$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 5.054 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2841 MS$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-0009000000-91681353e94dd93fa7a9 PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 145.1011 3490 15 146.1049 432 1 147.1168 876 4 149.1318 2116 9 157.1006 244 1 159.1173 1018 4 161.1316 1266 5 162.1349 296 1 163.1478 1330 6 164.1518 222 1 171.1145 330 1 173.1318 368 1 175.1486 376 1 177.1648 250 1 179.1049 224 1 181.1227 238 1 185.1318 648 2 187.1477 492 2 189.1628 404 1 191.1051 496 2 193.1226 1206 5 199.1482 1940 8 201.1638 2298 10 202.166 340 1 203.1798 540 2 205.1215 692 3 207.1374 286 1 209.1331 514 2 211.1496 496 2 213.1633 1982 9 214.1657 264 1 215.1792 6698 30 216.1834 730 3 219.1389 780 3 223.1499 568 2 225.1635 462 2 227.1435 1150 5 227.1788 1780 8 228.1829 418 1 229.1587 1884 8 229.195 270 1 231.1388 250 1 231.174 404 1 233.1543 836 3 235.1686 336 1 237.1635 418 1 239.1782 358 1 241.1606 402 1 241.1958 762 3 243.175 422 1 243.2111 422 1 245.1534 5910 26 246.1587 714 3 247.1678 1628 7 248.1728 450 2 253.197 328 1 255.1738 2846 12 255.2111 500 2 256.1768 596 2 259.169 2984 13 260.1738 586 2 261.1865 1774 8 262.1872 238 1 263.0063 244 1 273.186 720 3 274.1876 376 1 279.2095 554 2 281.1893 414 1 293.2237 332 1 295.2052 740 3 295.2435 512 2 297.2224 514 2 299.2018 480 2 309.2575 200864 917 309.2784 12302 56 310.261 48944 223 313.2167 492 2 319.242 8738 39 320.2454 1612 7 321.2493 286 1 327.2676 6540 29 328.2714 1152 5 337.2525 63114 288 338.2553 13438 61 355.2631 218738 999 355.2865 13206 60 356.2665 57372 262 357.2696 4278 19 373.2735 130654 596 374.2773 40784 186 375.2802 3144 14 376.2827 276 1 391.2843 6668 30 //