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MassBank Record: MSBNK-Fiocruz-FIO00316

5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fiocruz-FIO00316
RECORD_TITLE: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; 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] CB136_5
COMMENT: 6-Dimethoxynaphtol[2,3-b]furan-4
COMMENT: 9-dione_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 142.041400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-082c-0910000000-dc373cd26203250e0e2b
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  88.029500 307.000000 21
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  241.013000 941.000000 64
  242.017100 169.000000 11
  243.028700 488.000000 33
  259.024000 180.000000 12
//

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