ACCESSION: MSBNK-Fiocruz-FIO00184
RECORD_TITLE: 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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$FOCUSED_ION: BASE_PEAK 105.044900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pvi-2900000000-4a210ddd6989544b7fcd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.037200 340.000000 115
  79.052800 256.000000 87
  89.037800 383.000000 130
  91.053900 440.000000 149
  95.049100 1003.000000 339
  102.046300 260.000000 88
  103.054300 1571.000000 531
  104.059100 245.000000 83
  105.044900 2953.000000 999
  106.048000 201.000000 68
  115.054400 1825.000000 617
  116.058900 252.000000 85
  118.041500 304.000000 103
  131.049500 153.000000 52
//