ACCESSION: MSBNK-Fiocruz-FIO00358
RECORD_TITLE: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB152_3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one_pos_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 163.039100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ik9-0790000000-fc25b6d182b557167d0e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  147.080500 1609.000000 14
  163.039100 116352.000000 999
  164.042500 8227.000000 71
  175.075200 4399.000000 38
  185.059600 1230.000000 11
  187.074900 1402.000000 12
  203.070200 66986.000000 575
  204.073500 6555.000000 56
  213.054500 11685.000000 100
  214.058000 1424.000000 12
  227.070100 3070.000000 26
  231.065000 6557.000000 56
  255.065000 13171.000000 113
  256.068200 1815.000000 16
  271.060000 4950.000000 43
  273.075700 34668.000000 298
  274.078800 4664.000000 40
//