ACCESSION: MSBNK-Fiocruz-FIO00386
RECORD_TITLE: N,N-Diethyl-2,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 122.036500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-0900000000-42518829fb02648b255a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  92.025800 2545.000000 52
  94.041300 1603.000000 32
  95.049000 1115.000000 23
  105.045000 3016.000000 61
  107.013000 13822.000000 280
  108.016800 797.000000 16
  109.065000 1797.000000 36
  120.020800 998.000000 20
  122.036500 49323.000000 999
  123.039900 2953.000000 60
  125.060000 1007.000000 20
  135.044300 8660.000000 175
  136.047700 626.000000 13
  137.059900 781.000000 16
  150.031100 7753.000000 157
  151.037900 2085.000000 42
  165.054600 27895.000000 565
  166.057900 2233.000000 45
  168.041700 3398.000000 69
//