ACCESSION: MSBNK-BGC_Munich-RP007601
RECORD_TITLE: 3-Ketocholanic Acid; LC-ESI-QTOF; MS2; CE: 10; 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 76

CH$NAME: 3-Ketocholanic Acid
CH$NAME: AC1LBW7M
CH$NAME: 4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
CH$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/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)
CH$LINK: CAS 1553-56-6
CH$LINK: PUBCHEM CID:543448
CH$LINK: INCHIKEY KIQFUORWRVZTHT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 473110

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.211 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$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$SPLASH: splash10-0a4i-0009000000-0125142b17c08d615c9b
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  69.0083 40 1
  75.1382 42 1
  85.0647 78 2
  102.1267 46 1
  107.0859 68 2
  110.0019 56 1
  113.0915 48 1
  115.2995 52 1
  120.068 38 1
  121.0982 40 1
  122.0229 56 1
  123.0538 48 1
  134.2957 44 1
  140.1154 58 1
  143.1295 48 1
  149.1311 42 1
  152.0206 86 2
  154.1342 46 1
  156.2094 36 1
  158.1186 38 1
  161.1328 114 3
  162.1732 74 2
  166.0768 50 1
  167.1055 46 1
  168.0651 44 1
  169.0594 42 1
  169.1237 110 3
  171.1054 94 3
  175.0249 56 1
  175.1128 36 1
  175.1457 68 2
  178.1061 40 1
  180.1623 120 3
  181.1192 38 1
  182.0324 38 1
  187.1456 56 1
  187.1553 50 1
  189.1134 66 2
  198.2105 60 1
  199.0507 40 1
  199.2275 74 2
  201.1383 36 1
  201.1645 104 3
  201.197 76 2
  202.0382 54 1
  202.1722 80 2
  202.2423 40 1
  203.1432 62 1
  203.1813 76 2
  204.1269 48 1
  207.1375 144 4
  208.143 46 1
  208.1841 60 1
  209.1027 36 1
  209.2121 38 1
  213.1106 42 1
  214.2671 38 1
  215.0935 54 1
  215.1803 72 2
  219.0071 56 1
  219.1707 82 2
  221.1541 62 1
  224.0255 110 3
  227.0212 50 1
  227.1432 82 2
  229.1547 102 3
  229.1687 52 1
  229.1824 36 1
  229.1948 44 1
  231.2129 48 1
  233.1853 56 1
  234.1874 46 1
  235.171 80 2
  237.1853 214 6
  243.1728 36 1
  243.2117 108 3
  244.0048 38 1
  245.0028 42 1
  247.1684 104 3
  248.0823 56 1
  250.0963 42 1
  250.2178 48 1
  250.2624 38 1
  255.1757 54 1
  256.1195 40 1
  257.2277 82 2
  259.1905 64 2
  261.0901 74 2
  261.1373 42 1
  271.108 48 1
  271.3122 44 1
  272.0926 50 1
  272.1629 38 1
  273.0807 40 1
  273.9986 58 1
  274.0171 44 1
  275.1978 80 2
  275.2316 36 1
  277.0873 50 1
  280.1544 42 1
  285.1232 62 1
  286.2854 76 2
  288.091 58 1
  290.2032 118 3
  292.1075 56 1
  294.1112 44 1
  294.1361 56 1
  294.2407 54 1
  295.2482 44 1
  297.0602 38 1
  298.0389 38 1
  298.237 42 1
  299.0565 48 1
  301.216 74 2
  302.2017 70 2
  303.1505 62 1
  306.1816 44 1
  307.0756 48 1
  309.0083 56 1
  313.2023 58 1
  313.2768 52 1
  314.1673 44 1
  314.1789 56 1
  314.2236 52 1
  316.0741 36 1
  317.2677 36 1
  318.1557 58 1
  319.245 54 1
  319.2949 36 1
  321.0399 68 2
  321.0659 44 1
  321.2231 50 1
  321.2598 296 9
  322.1324 40 1
  322.2611 44 1
  323.2262 38 1
  324.2152 36 1
  325.1209 70 2
  327.1368 54 1
  327.2709 64 2
  329.0113 58 1
  330.0896 46 1
  330.2219 62 1
  331.028 42 1
  331.2158 80 2
  332.0128 54 1
  333.0397 46 1
  334.2054 38 1
  335.2471 46 1
  335.9983 98 3
  337.1887 44 1
  339.2683 5442 175
  340.2724 1212 39
  341.2778 100 3
  344.255 36 1
  345.2647 102 3
  349.0223 48 1
  356.2811 74 2
  357.2788 30996 999
  358.2824 7176 231
  359.0422 40 1
  359.0608 56 1
  362.2416 36 1
  364.2174 44 1
  371.1389 96 3
  371.2788 44 1
  375.2898 14954 481
  377.2932 420 13
//