ACCESSION: MSBNK-Fiocruz-FIO00503
RECORD_TITLE: Eugenol; 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] CB226_Eugenol_pos_20eV_CB000079.txt

CH$NAME: Eugenol
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: C=CCc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
CH$LINK: CAS 97-53-0
CH$LINK: CHEBI 4917
CH$LINK: KEGG C10453
CH$LINK: KNAPSACK C00000619
CH$LINK: NIKKAJI J3.977B
CH$LINK: PUBCHEM 12636
CH$LINK: INCHIKEY RRAFCDWBNXTKKO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020617

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$FOCUSED_ION: BASE_PEAK 124.051800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-84f950d2fc0742e324d5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  103.054200 461.000000 39
  105.069600 3441.000000 290
  106.073100 270.000000 23
  109.028400 1933.000000 163
  110.032200 210.000000 18
  121.064400 139.000000 12
  122.036300 207.000000 17
  124.051800 11854.000000 999
  125.055300 1108.000000 93
  131.048900 306.000000 26
  133.064600 1489.000000 125
  134.068300 143.000000 12
  137.059600 3558.000000 300
  138.063200 395.000000 33
  149.059700 201.000000 17
  150.067200 210.000000 18
  165.090900 285.000000 24
//