ACCESSION: MSBNK-Fiocruz-FIO00182
RECORD_TITLE: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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_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$FOCUSED_ION: BASE_PEAK 105.069900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-f8e4cc4eb2f58dfd352d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.052900 389.000000 18
  91.054200 1412.000000 64
  95.049000 337.000000 15
  103.054100 2559.000000 116
  104.058000 255.000000 12
  105.069900 22000.000000 999
  106.073300 2153.000000 98
  115.054300 7388.000000 335
  116.059600 1046.000000 47
  117.069700 2182.000000 99
  118.041100 259.000000 12
  133.064900 500.000000 23
  161.059600 3877.000000 176
  162.062900 379.000000 17
//