MassBank Record: FIO00359



 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00359
RECORD_TITLE: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB152_3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one_pos_30eV_CB000057.txt

CH$NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one CH$COMPOUND_CLASS: unknown CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.06847 CH$SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1 CH$IUPAC: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 CH$LINK: CAS 166448-14-2 CH$LINK: CHEMSPIDER 23133148 CH$LINK: INCHIKEY KTVRYSLCSNORPS-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 163.039100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0940000000-bff32ba3d3ed77fed8fd PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 119.049100 1387.000000 20 135.044300 8236.000000 121 147.080600 7137.000000 105 159.080500 823.000000 12 160.051900 1611.000000 24 161.059500 965.000000 14 163.039100 67873.000000 999 164.042500 5513.000000 81 170.036400 972.000000 14 171.080400 1593.000000 23 173.059700 850.000000 13 174.067100 939.000000 14 175.075400 8673.000000 128 176.078800 881.000000 13 184.052000 1306.000000 19 185.059600 11015.000000 162 186.063400 1230.000000 18 187.075000 697.000000 10 198.031000 1151.000000 17 199.075400 976.000000 14 201.054600 1167.000000 17 202.062300 2552.000000 38 203.070200 29939.000000 441 204.073400 3266.000000 48 212.046600 863.000000 13 213.054600 13318.000000 196 214.058000 1687.000000 25 227.070300 1749.000000 26 229.049300 1074.000000 16 231.065000 1032.000000 15 255.065200 4387.000000 65 //