ACCESSION: MSBNK-Fiocruz-FIO00555
RECORD_TITLE: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB285_Isocochlioquinone-A_pos_30eV_rep000006.txt

CH$NAME: Isocochlioquinone A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₀H₄₄O₈
CH$EXACT_MASS: 532.30362
CH$SMILES: [C@@H]([C@@H](C)c(c4O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)=O)O)([C@@H](C)CC)OC(C)=O
CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1
CH$LINK: CAS 156759-06-7
CH$LINK: INCHIKEY LNHBZLVBPXKQDO-ZCWCYIRTSA-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 30 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.112100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udj-0290700000-d7d6465718fca8742a34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.102100 2582.000000 15
  165.018500 1849.000000 11
  179.034000 36211.000000 216
  180.037600 3512.000000 21
  189.163800 6715.000000 40
  205.158500 4426.000000 26
  207.174200 4980.000000 30
  223.169100 22121.000000 132
  224.172700 3091.000000 18
  249.112100 167403.000000 999
  250.115500 21681.000000 129
  251.118000 2542.000000 15
  367.190900 2467.000000 15
  385.201400 8541.000000 51
  386.204900 2033.000000 12
  389.196300 6188.000000 37
  403.212100 132381.000000 790
  404.215400 28822.000000 172
  405.218600 4390.000000 26
  415.211700 2042.000000 12
  437.269200 2259.000000 13
  455.279700 2828.000000 17
  473.290200 21608.000000 129
  474.293600 6035.000000 36
//