ACCESSION: MSBNK-Fiocruz-FIO00315
RECORD_TITLE: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 215.033600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0960000000-98f6198a35b415e3dcfe
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  105.033700 550.000000 13
  114.046600 5299.000000 123
  115.052800 753.000000 17
  121.028800 1016.000000 23
  130.041500 781.000000 18
  131.049300 3077.000000 71
  132.056800 2435.000000 56
  135.044300 1016.000000 23
  141.033400 656.000000 15
  142.041500 10037.000000 232
  143.045900 1033.000000 24
  158.036300 3086.000000 71
  159.044100 4567.000000 106
  160.051500 3046.000000 70
  165.054800 1710.000000 40
  169.028300 1434.000000 33
  170.036200 15948.000000 369
  171.042100 2635.000000 61
  173.023400 848.000000 20
  185.059800 454.000000 11
  186.031000 6199.000000 143
  187.038500 6411.000000 148
  188.045000 1427.000000 33
  197.023300 4994.000000 116
  198.030900 18431.000000 426
  199.035700 2576.000000 60
  201.018000 3022.000000 70
  213.017800 478.000000 11
  214.025800 5420.000000 125
  215.033600 43192.000000 999
  216.038300 5850.000000 135
  217.041000 613.000000 14
  225.018600 1498.000000 35
  226.025800 4655.000000 108
  227.031800 1394.000000 32
  241.012800 696.000000 16
  242.020300 765.000000 18
  243.028300 2134.000000 49
  244.035800 1393.000000 32
//