ACCESSION: MSBNK-Fiocruz-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
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 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_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$FOCUSED_ION: BASE_PEAK 116.026800
MS$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
//