ACCESSION: MSBNK-Fiocruz-FIO00380
RECORD_TITLE: N,N-Diethyl-3-methoxybenzamide; 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] CB155_N
COMMENT: N-Diethyl-3-methoxybenzamide_pos_40eV_CB000060.txt

CH$NAME: N,N-Diethyl-3-methoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.12593
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$LINK: INCHIKEY YYTOWTFIPGDNDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80349969

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$FOCUSED_ION: BASE_PEAK 135.045000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0550-1900000000-2a6b3001df071f9eb110
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.037200 448.000000 32
  79.053600 168.000000 12
  92.025600 3899.000000 278
  93.029300 283.000000 20
  94.041200 185.000000 13
  95.049000 1194.000000 85
  100.075600 171.000000 12
  105.044800 5836.000000 416
  106.048100 381.000000 27
  107.049300 5459.000000 389
  108.052900 488.000000 35
  109.065200 225.000000 16
  119.036900 225.000000 16
  125.060100 7747.000000 552
  126.063300 537.000000 38
  134.060400 1755.000000 125
  135.045000 14022.000000 999
  136.048600 1162.000000 83
//