ACCESSION: MSBNK-Fiocruz-FIO00374
RECORD_TITLE: N,N-Diethyl-3,4-dimethoxybenzamide; 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] CB154_N
COMMENT: N-Diethyl-3
COMMENT: 4-dimethoxybenzamide_pos_30eV_CB000059.txt

CH$NAME: N,N-Diethyl-3,4-dimethoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₃H₁₉NO₃
CH$EXACT_MASS: 237.13649
CH$SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
CH$IUPAC: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
CH$LINK: CAS 70946-18-8
CH$LINK: CHEMSPIDER 687251
CH$LINK: INCHIKEY ZQTJMIZZICSOBJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70354880

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$FOCUSED_ION: BASE_PEAK 165.054700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-50565f8365b959686219
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  100.075700 5818.000000 40
  109.064800 2077.000000 14
  122.036300 3446.000000 23
  137.059700 10972.000000 75
  155.070300 4809.000000 33
  165.054700 147071.000000 999
  166.058000 10624.000000 72
//