MassBank Record: FIO00376



 N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //