ACCESSION: MSBNK-Fiocruz-FIO00612
RECORD_TITLE: Eleutherin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA06_Eleutherin_pos_50eV_000003.txt

CH$NAME: Eleutherin
CH$COMPOUND_CLASS: Natural Product; Polyketide
CH$FORMULA: C₁₆H₁₆O₄
CH$EXACT_MASS: 272.10486
CH$SMILES: COc(c3)c(c(=O)1)c(cc3)c(=O)c(C2)c([C@@H](C)O[C@@H](C)2)1
CH$IUPAC: InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
CH$LINK: CHEMSPIDER 9760
CH$LINK: KEGG C10340
CH$LINK: INCHIKEY IAJIIJBMBCZPSW-DTWKUNHWSA-N
CH$LINK: COMPTOX DTXSID40197281

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$SPLASH: splash10-0ap0-0900000000-ef0be022e06ef135b226
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  105.034200 1922.000000 64
  115.054900 12703.000000 425
  116.059600 1215.000000 41
  117.069700 570.000000 19
  120.021400 740.000000 25
  121.029000 6836.000000 229
  127.054300 1114.000000 37
  128.062500 10157.000000 340
  129.069900 6127.000000 205
  130.077100 3019.000000 101
  131.049500 1876.000000 63
  133.028700 568.000000 19
  135.044600 3453.000000 116
  139.054400 3094.000000 104
  140.062100 7573.000000 253
  141.070000 13975.000000 468
  142.076200 2950.000000 99
  143.049300 5454.000000 183
  144.057000 4296.000000 144
  145.030400 582.000000 19
  145.064400 2507.000000 84
  149.023100 574.000000 19
  151.054700 1959.000000 66
  152.062100 10119.000000 339
  153.069400 7582.000000 254
  154.075500 1392.000000 47
  155.060300 4952.000000 166
  156.057500 854.000000 29
  157.064900 12872.000000 431
  158.072700 29845.000000 999
  159.077200 3249.000000 109
  160.051800 598.000000 20
  161.060000 823.000000 28
  163.038900 2543.000000 85
  164.062400 590.000000 20
  165.069800 4880.000000 163
  166.076100 951.000000 32
  167.049600 666.000000 22
  168.056800 24303.000000 813
  169.063800 9615.000000 322
  170.071100 2218.000000 74
  171.044000 11640.000000 390
  172.050400 3357.000000 112
  173.059000 2612.000000 87
  174.065500 635.000000 21
  179.057900 598.000000 20
  181.064500 6948.000000 233
  182.071200 3273.000000 110
  183.078800 1720.000000 58
  184.051600 868.000000 29
  185.059500 14629.000000 490
  186.066600 10834.000000 363
  187.073800 3085.000000 103
  189.054300 644.000000 22
  193.064300 548.000000 18
  194.072100 752.000000 25
  195.044200 722.000000 24
  196.051300 3680.000000 123
  197.059200 12250.000000 410
  198.065300 3031.000000 101
  199.038800 4908.000000 164
  200.043700 710.000000 24
  201.090400 1454.000000 49
  209.059200 672.000000 22
  210.066700 694.000000 23
  211.074600 2661.000000 89
  212.080900 727.000000 24
  213.054000 8511.000000 285
  214.061100 4058.000000 136
  215.068500 1899.000000 64
  217.049200 656.000000 22
  225.054200 2223.000000 74
  226.059800 568.000000 19
  229.049200 1651.000000 55
  237.054400 1008.000000 34
  243.065000 764.000000 26
//