ACCESSION: MSBNK-Fiocruz-FIO00314
RECORD_TITLE: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; 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] CB136_5
COMMENT: 6-Dimethoxynaphtol[2,3-b]furan-4
COMMENT: 9-dione_pos_30eV_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 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$FOCUSED_ION: BASE_PEAK 215.034000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0390000000-6e6e84d626a6dbd33e39
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  132.056700 838.000000 13
  135.044200 1075.000000 16
  142.041500 1465.000000 22
  160.051900 2552.000000 38
  165.054800 2164.000000 32
  170.036400 6167.000000 92
  171.043100 1744.000000 26
  175.075300 710.000000 11
  185.059600 1413.000000 21
  186.031200 1582.000000 24
  187.038900 2427.000000 36
  188.046600 2658.000000 40
  198.031300 24849.000000 372
  199.036600 3778.000000 57
  200.045100 1027.000000 15
  201.018600 819.000000 12
  213.054700 689.000000 10
  214.026200 6699.000000 100
  215.034000 66657.000000 999
  216.040400 16323.000000 245
  217.043500 1876.000000 28
  225.018500 1608.000000 24
  226.026200 16693.000000 250
  227.031200 2736.000000 41
  229.049700 710.000000 11
  230.057300 1528.000000 23
  241.049600 753.000000 11
  242.021100 3436.000000 51
  243.028500 3101.000000 46
  244.036700 21428.000000 321
  245.040100 2501.000000 37
  259.060300 3551.000000 53
//