ACCESSION: MSBNK-Fiocruz-FIO00183
RECORD_TITLE: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 105.070000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1900000000-e36784c6e8d76daf748d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.037100 292.000000 47
  79.053300 589.000000 94
  89.038400 138.000000 22
  91.054100 704.000000 113
  92.057900 104.000000 17
  95.049100 530.000000 85
  102.046300 169.000000 27
  103.054300 3246.000000 520
  104.058900 354.000000 57
  105.070000 6241.000000 999
  106.073400 655.000000 105
  115.054300 3184.000000 510
  116.059100 406.000000 65
  117.069100 103.000000 16
  118.041600 427.000000 68
  131.049500 121.000000 19
  161.060000 161.000000 26
//