ACCESSION: MSBNK-BGC_Munich-RP007501
RECORD_TITLE: Lithocholenic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.860 min
AC$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$SPLASH: splash10-0a6r-0009000000-26a653c28029d1d481f6
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  67.054 56 1
  89.12 38 1
  100.0403 78 2
  111.0098 40 1
  121.087 38 1
  129.0654 60 1
  134.0451 48 1
  140.0215 48 1
  140.106 38 1
  144.1159 64 1
  144.1383 84 2
  146.1168 58 1
  152.0955 48 1
  153.0895 90 2
  155.0564 44 1
  156.0437 54 1
  157.1002 52 1
  164.2705 42 1
  165.1267 68 1
  165.2225 42 1
  166.0429 50 1
  167.1016 66 1
  167.1542 42 1
  167.2001 54 1
  169.1186 70 1
  172.2032 38 1
  173.0925 38 1
  173.1788 72 1
  175.1568 58 1
  176.12 62 1
  177.1647 40 1
  178.0417 42 1
  178.1225 58 1
  179.1043 64 1
  180.1147 42 1
  181.0366 60 1
  181.101 54 1
  181.1221 150 4
  182.0111 44 1
  184.0515 58 1
  185.1781 70 1
  187.1367 54 1
  189.1636 108 2
  191.174 48 1
  195.1364 172 4
  200.1265 50 1
  201.0914 40 1
  201.1633 164 4
  202.0983 68 1
  203.0799 58 1
  205.0064 38 1
  205.0369 58 1
  206.0446 44 1
  207.1377 56 1
  208.0155 42 1
  210.1572 48 1
  211.1476 38 1
  214.0063 38 1
  215.1083 66 1
  215.1758 82 2
  217.0773 66 1
  217.1914 46 1
  218.0247 50 1
  218.1635 74 2
  219.1493 38 1
  220.0584 62 1
  220.1531 66 1
  221.1558 58 1
  225.1711 38 1
  226.1356 50 1
  229.1839 38 1
  229.197 114 3
  231.0444 72 1
  231.0827 54 1
  231.1696 76 2
  236.9985 44 1
  237.1142 48 1
  240.1737 38 1
  241.1944 48 1
  243.2099 148 4
  243.9939 38 1
  244.1084 62 1
  244.2283 38 1
  245.1609 46 1
  246.9909 46 1
  247.1687 58 1
  249.0454 66 1
  249.1746 42 1
  250.1674 56 1
  257.0385 50 1
  257.2287 40 1
  258.0096 40 1
  260.9944 38 1
  262.121 84 2
  262.9991 42 1
  263.0233 54 1
  264.9932 50 1
  265.1194 38 1
  266.2483 48 1
  267.2331 68 1
  270.1716 42 1
  273.1523 72 1
  274.1921 76 2
  275.1994 70 1
  275.2745 42 1
  276.0654 48 1
  276.2049 94 2
  276.2207 54 1
  282.1003 52 1
  284.1438 38 1
  285.9907 48 1
  286.0316 38 1
  286.1329 58 1
  287.1979 100 2
  293.1979 66 1
  296.2725 42 1
  297.2581 54 1
  300.2195 64 1
  301.2134 58 1
  306.0551 62 1
  308.0009 38 1
  309.1137 52 1
  310.0679 64 1
  310.0872 66 1
  311.0456 46 1
  311.1314 110 3
  312.2377 74 2
  312.2669 92 2
  313.0852 46 1
  314.1982 44 1
  314.2381 42 1
  314.2556 56 1
  315.0934 56 1
  317.1054 78 2
  320.1673 40 1
  321.1354 60 1
  321.2566 136 3
  322.1957 56 1
  323.1384 50 1
  323.2819 68 1
  327.2342 72 1
  328.2717 64 1
  333.056 42 1
  333.2848 50 1
  338.1324 42 1
  339.2672 1528 42
  340.2699 198 5
  341.1886 80 2
  342.2274 62 1
  343.0818 94 2
  346.2237 74 2
  348.0287 40 1
  348.2673 78 2
  350.1716 48 1
  350.1992 60 1
  350.2447 58 1
  350.2561 50 1
  352.1346 74 2
  352.2585 46 1
  354.2884 56 1
  355.2615 108 2
  357.2784 36138 999
  358.282 9028 249
  359.0093 46 1
  359.0372 42 1
  359.1551 66 1
  359.2835 762 21
  361.2148 56 1
  362.2567 40 1
  364.2469 98 2
  366.0619 48 1
  373.2716 306 8
  375.2884 25612 708
  377.266 190 5
  377.295 680 18
//