ACCESSION: MSBNK-Fiocruz-FIO00376
RECORD_TITLE: N,N-Diethyl-3,4-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] CB154_N
COMMENT: N-Diethyl-3
COMMENT: 4-dimethoxybenzamide_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 122.036400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-1900000000-bca60eb972c96ca16c27
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  77.036800 318.000000 49
  79.052700 263.000000 40
  92.025500 821.000000 126
  93.030900 161.000000 25
  94.041300 2643.000000 406
  95.048200 639.000000 98
  100.075200 146.000000 22
  105.045000 3579.000000 550
  106.047500 196.000000 30
  107.012900 2109.000000 324
  108.056500 256.000000 39
  109.065000 1876.000000 288
  110.068400 144.000000 22
  120.021000 385.000000 59
  121.028700 4434.000000 682
  122.036400 6498.000000 999
  123.040300 524.000000 81
  124.052400 260.000000 40
  135.044500 696.000000 107
  137.059900 1908.000000 293
  138.063600 165.000000 25
  148.039300 265.000000 41
  149.023600 685.000000 105
  155.070500 872.000000 134
  164.071000 186.000000 29
  165.055000 3964.000000 609
  166.058700 357.000000 55
//