ACCESSION: MSBNK-Fiocruz-FIO00772
RECORD_TITLE: Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2014.10.14)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA28_Anhydrocochlioq_pos_50eV_1-2_01_1556.txt

CH$NAME: Anhydrocochlioquinone A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₀H₄₂O₇
CH$EXACT_MASS: 514.29305
CH$SMILES: [C@](C2)([C@@]1(C)C(=C4)C(Oc(c43)c(=O)c(cc3=O)[C@H](C)[C@@H]([C@@H](C)CC)OC(C)=O)[C@H]2C)(O[C@@H]([C@](C)(C)O)CC1)[H]
CH$IUPAC: InChI=1S/C30H42O7/c1-9-15(2)26(35-18(5)31)17(4)19-14-22(32)20-13-21-27(37-28(20)25(19)33)16(3)12-24-30(21,8)11-10-23(36-24)29(6,7)34/h13-17,23-24,26-27,34H,9-12H2,1-8H3/t15-,16-,17-,23+,24+,26+,27?,30+/m0/s1
CH$LINK: INCHIKEY CBLRPZZCLBREIA-YYRMTXNWSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-0059-0982000000-c0a1802a23f4d246c557
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  85.062400 281.000000 25
  95.083200 294.000000 26
  97.101500 723.000000 65
  99.080200 585.000000 52
  107.085900 1481.000000 133
  109.100500 470.000000 42
  119.085700 779.000000 70
  121.102400 513.000000 46
  123.117400 371.000000 33
  125.096300 5771.000000 518
  126.100000 372.000000 33
  127.075500 644.000000 58
  131.085400 488.000000 44
  133.101600 1033.000000 93
  135.080800 422.000000 38
  137.096200 304.000000 27
  143.107000 5254.000000 471
  144.110300 455.000000 41
  145.101600 930.000000 83
  147.117200 629.000000 56
  149.096300 455.000000 41
  151.111600 557.000000 50
  159.116900 562.000000 50
  161.095900 767.000000 69
  165.054700 1609.000000 144
  173.096600 439.000000 39
  175.110800 452.000000 41
  177.054600 11136.000000 999
  178.058300 1139.000000 102
  187.111200 651.000000 58
  189.054100 444.000000 40
  191.069700 887.000000 80
  199.075600 310.000000 28
  201.090800 1098.000000 99
  203.070100 896.000000 80
  203.142300 1031.000000 92
  204.077400 1012.000000 91
  205.157800 384.000000 34
  211.074700 571.000000 51
  213.090700 255.000000 23
  215.106300 1026.000000 92
  217.085600 2288.000000 205
  218.090300 479.000000 43
  219.100600 311.000000 28
  222.161400 677.000000 61
  225.090900 422.000000 38
  227.070700 352.000000 32
  229.085200 1270.000000 114
  230.091500 309.000000 28
  231.100300 417.000000 37
  233.116700 10769.000000 966
  234.120400 1573.000000 141
  241.085700 884.000000 79
  242.091800 264.000000 24
  243.101600 1215.000000 109
  244.105100 262.000000 24
  249.127300 329.000000 30
  253.121800 366.000000 33
  255.101200 501.000000 45
  257.117200 739.000000 66
  259.133000 415.000000 37
  267.138100 818.000000 73
  269.118000 404.000000 36
  271.132600 699.000000 63
  273.148700 270.000000 24
  277.122600 421.000000 38
  281.117500 982.000000 88
  282.123600 710.000000 64
  283.130600 456.000000 41
  285.147600 564.000000 51
  287.163800 622.000000 56
  295.132100 747.000000 67
  297.147000 291.000000 26
  299.163900 447.000000 40
  309.149100 579.000000 52
  311.163500 560.000000 50
  313.179200 255.000000 23
  323.164600 344.000000 31
  338.187500 311.000000 28
  339.195000 405.000000 36
  351.195100 1575.000000 141
  352.198700 451.000000 40
  365.209800 249.000000 22
  367.190400 359.000000 32
  369.205100 238.000000 21
  372.192700 299.000000 27
  381.205600 572.000000 51
  383.185300 3607.000000 324
  384.188700 976.000000 88
  385.195900 316.000000 28
  387.217200 346.000000 31
  399.215500 275.000000 25
  411.216100 332.000000 30
  437.269100 396.000000 36
  455.279600 331.000000 30
  517.386500 306.000000 27
//