ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 2338365
CH$LINK: COMPTOX DTXSID80199300

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
//