MassBank Record: FIO00366



 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00366
RECORD_TITLE: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_50eV_000030.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
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 116.026800 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0159-0910000000-b6231259e9c837f62c64 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 116.026800 1898.000000 999 117.031200 131.000000 69 129.034500 182.000000 96 131.050200 1100.000000 579 132.053400 116.000000 61 141.034300 853.000000 449 142.041200 340.000000 179 147.045600 122.000000 64 155.051000 136.000000 72 156.058100 124.000000 65 157.029600 243.000000 128 167.050500 251.000000 132 169.029700 470.000000 247 170.036100 165.000000 87 171.045400 120.000000 63 183.045300 267.000000 141 184.051800 121.000000 64 185.024800 689.000000 363 197.023600 195.000000 103 211.039500 312.000000 164 212.044000 102.000000 54 213.019100 466.000000 245 214.022600 100.000000 53 //