ACCESSION: MSBNK-Fiocruz-FIO00504
RECORD_TITLE: Eugenol; 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] CB226_Eugenol_pos_30eV_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 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$FOCUSED_ION: BASE_PEAK 109.028500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-0900000000-4c037643a10913a70f5e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.033200 193.000000 31
  94.040600 165.000000 26
  103.054200 720.000000 114
  105.070000 1224.000000 194
  107.049300 118.000000 19
  109.028500 6319.000000 999
  110.031900 547.000000 86
  115.055000 100.000000 16
  122.036400 521.000000 82
  124.052100 4901.000000 775
  125.055700 465.000000 74
  131.049400 122.000000 19
  133.064900 151.000000 24
  135.043900 156.000000 25
  137.059900 734.000000 116
//