ACCESSION: MSBNK-Fiocruz-FIO00502
RECORD_TITLE: Eugenol; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 165.091000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-4541582e8f6395e2fa87
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  105.069800 2267.000000 169
  106.073200 241.000000 18
  124.051800 7081.000000 527
  125.055200 612.000000 46
  131.049100 556.000000 41
  133.064700 6791.000000 506
  134.068000 582.000000 43
  135.080300 149.000000 11
  137.059600 7408.000000 552
  138.062900 754.000000 56
  149.059900 272.000000 20
  150.067600 179.000000 13
  163.075200 398.000000 30
  164.083100 1019.000000 76
  165.091000 13414.000000 999
  166.094400 1652.000000 123
//