ACCESSION: MSBNK-Fiocruz-FIO00181
RECORD_TITLE: 6-Methylcoumarin; 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] CB063_6-Methylcoumarin_pos_20eV_CB000027.txt

CH$NAME: 6-Methylcoumarin
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid
CH$FORMULA: C₁₀H₈O₂
CH$EXACT_MASS: 160.05243
CH$SMILES: Cc(c2)cc(C=1)c(c2)OC(=O)C1
CH$IUPAC: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
CH$LINK: CAS 92-48-8
CH$LINK: CHEMSPIDER 6825
CH$LINK: PUBCHEM CID:7092
CH$LINK: INCHIKEY FXFYOPQLGGEACP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9025588

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$FOCUSED_ION: BASE_PEAK 161.059900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-056c89ae0fa708b65bf8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.054100 1187.000000 22
  105.070000 19962.000000 362
  106.073400 1744.000000 32
  115.054200 9566.000000 173
  116.059200 1043.000000 19
  117.070000 13299.000000 241
  118.073300 1373.000000 25
  133.065000 2444.000000 44
  161.059900 55092.000000 999
  162.063200 6683.000000 121
//