ACCESSION: MSBNK-Fiocruz-FIO00375
RECORD_TITLE: N,N-Diethyl-3,4-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] CB154_N
COMMENT: N-Diethyl-3
COMMENT: 4-dimethoxybenzamide_pos_40eV_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 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$SPLASH: splash10-014i-0900000000-e4bf3d796360b3932230
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.053200 396.000000 12
  92.025700 489.000000 15
  94.041500 2321.000000 72
  95.048200 504.000000 16
  100.076000 1009.000000 32
  105.044900 2701.000000 84
  107.012900 549.000000 17
  109.065000 3737.000000 117
  121.028600 1792.000000 56
  122.036500 8742.000000 273
  123.040000 618.000000 19
  135.044300 603.000000 19
  137.059800 9454.000000 295
  138.063300 721.000000 23
  149.023500 660.000000 21
  155.070400 3841.000000 120
  165.054900 31990.000000 999
  166.058200 2846.000000 89
//