ACCESSION: MSBNK-Fiocruz-FIO00385
RECORD_TITLE: N,N-Diethyl-2,4-dimethoxybenzamide; 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] CB156_N
COMMENT: N-Diethyl-2
COMMENT: 4-dimethoxybenzamide_pos_40eV_CB000061.txt

CH$NAME: N,N-Diethyl-2,4-dimethoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₃H₁₉NO₃
CH$EXACT_MASS: 237.13649
CH$SMILES: CCN(CC)C(=O)c(c1)c(OC)cc(OC)c1
CH$IUPAC: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3
CH$LINK: CAS 142601-55-6
CH$LINK: CHEMSPIDER 554353
CH$LINK: INCHIKEY FUTVQQSUNQOZSN-UHFFFAOYSA-N

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$FOCUSED_ION: BASE_PEAK 165.054900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-07dd7ef329de1363ff48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  105.045000 2392.000000 15
  107.012900 2404.000000 15
  109.065100 3629.000000 23
  122.036700 33411.000000 209
  123.039900 2100.000000 13
  125.060000 1619.000000 10
  135.044500 12444.000000 78
  137.059800 1830.000000 11
  150.031400 14201.000000 89
  151.037300 1689.000000 11
  165.054900 159411.000000 999
  166.058200 11259.000000 71
  168.041800 5414.000000 34
//