MassBank Record: 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) \n

ACCESSION: 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 (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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
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 92.025600 323.000000 22 95.012600 592.000000 40 102.046600 1626.000000 110 103.054000 1187.000000 80 104.060900 263.000000 18 105.034500 673.000000 46 113.038900 3345.000000 226 114.046700 12195.000000 825 115.052500 1794.000000 121 116.058900 249.000000 17 117.033700 316.000000 21 119.013100 659.000000 45 120.020300 304.000000 21 121.028700 2851.000000 193 122.035400 501.000000 34 128.062300 304.000000 21 129.033800 732.000000 50 130.041500 2245.000000 152 131.049400 7328.000000 496 132.056600 2728.000000 185 133.060400 294.000000 20 135.044400 787.000000 53 137.059800 225.000000 15 140.025800 457.000000 31 141.033600 5468.000000 370 142.041400 14763.000000 999 143.045700 1478.000000 100 144.055200 206.000000 14 145.028700 2957.000000 200 146.032900 249.000000 17 149.023400 293.000000 20 155.060600 303.000000 21 157.028600 1651.000000 112 158.036400 5604.000000 379 159.043900 6141.000000 416 160.050300 1154.000000 78 165.055000 615.000000 42 168.020700 847.000000 57 169.028400 5922.000000 401 170.036100 9693.000000 656 171.042600 2329.000000 158 172.046200 278.000000 19 173.023300 2705.000000 183 174.027200 359.000000 24 185.023700 281.000000 19 186.031100 4214.000000 285 187.038600 6444.000000 436 188.043000 731.000000 49 197.023700 7185.000000 486 198.030700 4857.000000 329 199.036700 881.000000 60 201.018200 2795.000000 189 202.022100 349.000000 24 213.018200 733.000000 50 214.025500 1256.000000 85 215.033800 11949.000000 809 216.037800 1447.000000 98 217.040000 207.000000 14 225.022500 298.000000 20 226.026000 708.000000 48 227.033500 683.000000 46 241.013000 941.000000 64 242.017100 169.000000 11 243.028700 488.000000 33 259.024000 180.000000 12 //