ACCESSION: MSBNK-BGC_Munich-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: (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
//