ACCESSION: MSBNK-Fiocruz-FIO00313
RECORD_TITLE: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB136_5
COMMENT: 6-Dimethoxynaphtol[2,3-b]furan-4
COMMENT: 9-dione_pos_20eV_CB000048.txt

CH$NAME: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione
CH$COMPOUND_CLASS: Unknown
CH$FORMULA: C₁₄H₁₀O₅
CH$EXACT_MASS: 258.05282
CH$SMILES: COc(c3)c(OC)c(c(=O)1)c(c3)c(=O)c(o2)c(cc2)1
CH$IUPAC: InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3
CH$LINK: CAS 166448-18-6
CH$LINK: CHEMSPIDER 323238
CH$LINK: INCHIKEY VMGYORRTCREVTB-UHFFFAOYSA-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 20 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$FOCUSED_ION: BASE_PEAK 259.060200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-0090000000-3e7a51326309d41868f1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  185.059800 1229.000000 15
  198.031300 3709.000000 45
  199.038600 3834.000000 46
  200.045400 1039.000000 13
  203.070300 961.000000 12
  213.054700 1855.000000 22
  214.061700 1061.000000 13
  215.034000 21613.000000 261
  216.040900 10535.000000 127
  217.044400 1105.000000 13
  226.026100 6854.000000 83
  227.032000 1609.000000 19
  229.049500 2347.000000 28
  230.057000 2518.000000 30
  231.064700 1933.000000 23
  241.049700 1551.000000 19
  242.021300 1033.000000 12
  244.036800 61298.000000 739
  245.040100 7610.000000 92
  246.042100 859.000000 10
  259.060200 82851.000000 999
  260.063600 10355.000000 125
  261.065600 1376.000000 17
//