ACCESSION: MSBNK-BGC_Munich-RP007502
RECORD_TITLE: Lithocholenic 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 75

CH$NAME: Lithocholenic Acid
CH$NAME: AC1N11MC
CH$NAME: 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C
CH$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/h11,13,15-21,25H,4-10,12,14H2,1-3H3,(H,26,27)
CH$LINK: PUBCHEM CID:3972785
CH$LINK: INCHIKEY FEGCPHIPSRBREU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3192746

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$CHROMATOGRAPHY: RETENTION_TIME 5.860 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0748
MS$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$SPLASH: splash10-0a4i-0129000000-4c4874eba21998ac5416
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  67.054 164 4
  69.0697 64 1
  77.0264 64 1
  83.085 162 4
  85.0655 90 2
  92.0583 72 1
  92.2493 48 1
  93.0415 58 1
  93.0694 38 1
  96.0884 38 1
  101.0392 38 1
  101.059 110 2
  102.1149 102 2
  105.0693 70 1
  105.2781 50 1
  106.1928 54 1
  107.086 64 1
  115.075 108 2
  121.0378 44 1
  121.0982 102 2
  122.1099 60 1
  131.033 90 2
  131.0827 68 1
  135.1176 80 2
  137.0136 38 1
  138.0474 70 1
  142.1089 48 1
  144.171 40 1
  146.0242 62 1
  147.1164 318 8
  148.1192 86 2
  149.0927 64 1
  149.1329 228 6
  151.1119 88 2
  152.021 52 1
  157.1959 40 1
  159.1175 48 1
  161.1326 676 18
  162.065 86 2
  162.1361 102 2
  163.111 90 2
  163.1486 406 10
  165.0056 42 1
  167.1057 94 2
  169.1005 60 1
  173.1333 86 2
  174.1614 86 2
  175.1479 510 13
  176.0017 50 1
  177.1267 58 1
  177.1527 48 1
  177.1867 50 1
  179.0004 68 1
  179.1418 96 2
  180.1254 90 2
  181.124 658 17
  182.259 68 1
  183.1153 38 1
  185.1311 40 1
  186.0216 62 1
  187.148 150 4
  189.1249 40 1
  189.1629 614 16
  191.0703 76 2
  192.1357 46 1
  193.1219 234 6
  195.0411 42 1
  195.138 638 17
  196.124 74 1
  197.9827 66 1
  199.1453 40 1
  200.1645 54 1
  200.2517 44 1
  201.1633 462 12
  202.0609 38 1
  202.1692 106 2
  202.1913 44 1
  203.1422 74 1
  203.1784 514 13
  204.1832 48 1
  207.1374 706 18
  208.1427 102 2
  208.1888 40 1
  208.9849 60 1
  209.1305 48 1
  209.1547 374 10
  210.2181 50 1
  211.0525 44 1
  211.1476 108 2
  213.0872 58 1
  215.1788 978 26
  216.1832 144 3
  217.0365 38 1
  217.1942 284 7
  219.1707 142 3
  221.0278 50 1
  221.1518 460 12
  223.1677 138 3
  224.0824 64 1
  225.0049 42 1
  225.1707 68 1
  226.1218 42 1
  227.0839 66 1
  227.1753 56 1
  228.2663 44 1
  229.1583 46 1
  229.194 512 13
  230.198 90 2
  232.0008 38 1
  234.1746 40 1
  234.294 42 1
  234.9879 72 1
  235.0757 76 2
  235.1553 42 1
  235.169 170 4
  236.0377 58 1
  236.1715 128 3
  236.9969 70 1
  237.1834 192 5
  240.198 46 1
  241.1721 50 1
  241.1944 76 2
  243.1732 52 1
  243.2097 676 18
  244.0581 48 1
  244.1828 48 1
  244.2124 40 1
  247.0757 64 1
  247.1675 404 10
  249.1844 176 4
  249.2309 52 1
  250.1703 42 1
  250.1892 114 3
  252.0565 54 1
  254.1199 40 1
  256.2279 80 2
  257.185 126 3
  258.1289 38 1
  258.1949 82 2
  258.2317 74 1
  261.0343 38 1
  261.1829 454 12
  261.9995 44 1
  262.1871 92 2
  263.1996 182 4
  264.0275 96 2
  264.1984 60 1
  265.2043 58 1
  268.2146 40 1
  270.1042 44 1
  272.0139 46 1
  272.2367 82 2
  273.1803 76 2
  274.2627 70 1
  275.199 580 15
  276.1982 64 1
  278.1526 42 1
  279.2065 42 1
  280.0508 38 1
  280.2295 44 1
  281.2291 58 1
  282.1416 38 1
  284.25 38 1
  287.0715 44 1
  287.1317 50 1
  288.0089 58 1
  291.0701 38 1
  291.2403 44 1
  292.0607 52 1
  292.2199 60 1
  295.2432 92 2
  296.032 40 1
  297.2578 146 3
  298.2681 70 1
  299.0312 48 1
  301.2157 122 3
  302.0444 38 1
  304.0493 56 1
  305.2675 66 1
  310.0613 58 1
  310.2808 152 4
  311.129 44 1
  311.1453 48 1
  312.2824 42 1
  313.1884 44 1
  315.2314 54 1
  318.2911 64 1
  321.2567 910 24
  322.262 222 5
  323.2483 44 1
  326.0917 68 1
  327.0071 38 1
  339.102 94 2
  339.2683 1802 48
  339.9874 52 1
  340.272 524 14
  341.2734 148 3
  342.2533 74 1
  345.1254 46 1
  346.1912 58 1
  356.1866 44 1
  356.2705 88 2
  357.278 37284 999
  358.2816 8574 229
  359.061 44 1
  359.2837 852 22
  373.2731 68 1
  374.2807 42 1
  375.288 1446 38
//