ACCESSION: MSBNK-Fiocruz-FIO00557
RECORD_TITLE: Isocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 179.033800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0920000000-b5fa03d4ddf4da4d053a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.101700 9472.000000 40
  165.018200 18314.000000 77
  179.033800 238934.000000 999
  180.037100 19592.000000 82
  189.163400 6113.000000 26
  193.049100 3479.000000 15
  205.158100 5273.000000 22
  219.064800 2985.000000 12
  223.168700 5399.000000 23
  249.111600 70533.000000 295
  250.114900 9046.000000 38
  385.200800 3870.000000 16
  403.211400 11829.000000 49
  404.214400 2867.000000 12
//