MassBank Record: FIO00378

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N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FIO00378
RECORD_TITLE: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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: N-Diethyl-3-methoxybenzamide_pos_20eV_CB000060.txt
COMMENT: [Raw Data] CB155_N

CH$NAME: N,N-Diethyl-3-methoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.125930000000010977601050399243831634521484375
CH$SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
CH$IUPAC: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 62924-93-0
CH$LINK: CHEMSPIDER 582649
CH$LINK: COMPTOX DTXSID80349969
CH$LINK: INCHIKEY YYTOWTFIPGDNDQ-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 20 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$FOCUSED_ION: BASE_PEAK 135.044300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0940000000-4d49d06dd5a2dbf2567e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  100.075600 4147.000000 40
  107.049200 1163.000000 11
  125.059700 1403.000000 14
  135.044300 103213.000000 999
  136.047600 7128.000000 69
  208.133400 49240.000000 477
  209.136600 5073.000000 49
//