ACCESSION: MSBNK-Fiocruz-FIO00403
RECORD_TITLE: N,N-Diethyl-2-methoxybenzamide; 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] CB171_N
COMMENT: N-Diethyl-2-methoxybenzamide_pos_40eV_CB000065.txt

CH$NAME: N,N-Diethyl-2-methoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.12593
CH$SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
CH$IUPAC: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 51674-10-3
CH$LINK: CHEMSPIDER 307843
CH$LINK: PUBCHEM CID:346975
CH$LINK: INCHIKEY ZFIIUAIWXACNKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00323988

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$FOCUSED_ION: BASE_PEAK 135.044400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-1eec36101ceb4a161075
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.037300 614.000000 12
  92.025800 2391.000000 45
  95.049100 1590.000000 30
  105.045000 6648.000000 126
  107.049200 634.000000 12
  120.020800 2173.000000 41
  121.028200 988.000000 19
  135.044400 52894.000000 999
  136.047700 3602.000000 68
  138.031400 732.000000 14
//