ACCESSION: MSBNK-Fiocruz-FIO00371
RECORD_TITLE: N,N-Diethyl-4-methoxybenzamide; 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] CB153_N
COMMENT: N-Diethyl-4-methoxybenzamide_pos_50eV_CB000058.txt

CH$NAME: N,N-Diethyl-4-methoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.12593
CH$SMILES: COc(c1)ccc(c1)C(=O)N(CC)CC
CH$IUPAC: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 7465-86-3
CH$LINK: CHEMSPIDER 201668
CH$LINK: INCHIKEY HCJXEOFLVIFFDG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10282734

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$FOCUSED_ION: BASE_PEAK 135.044600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052u-3900000000-a64f45115a79540296cc
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.037200 590.000000 67
  79.052600 125.000000 14
  92.025900 4540.000000 519
  93.028800 339.000000 39
  95.049200 1434.000000 164
  96.052300 131.000000 15
  105.045100 6659.000000 761
  106.048300 289.000000 33
  107.049400 1114.000000 127
  119.036900 305.000000 35
  125.060000 1719.000000 196
  134.060200 516.000000 59
  135.044600 8743.000000 999
  136.047900 687.000000 78
//