ACCESSION: MSBNK-Fiocruz-FIO00404
RECORD_TITLE: N,N-Diethyl-2-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] CB171_N
COMMENT: N-Diethyl-2-methoxybenzamide_pos_50eV_CB000065.txt

CH$NAME: N,N-Diethyl-2-methoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.12593
CH$SMILES: CCN(CC)C(=O)c(c1)c(OC)ccc1
CH$IUPAC: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 51674-10-3
CH$LINK: CHEMSPIDER 307843
CH$LINK: PUBCHEM CID:346975
CH$LINK: INCHIKEY ZFIIUAIWXACNKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00323988

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$FOCUSED_ION: BASE_PEAK 135.044200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052u-3900000000-268610ec490ff34ff27a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.037000 738.000000 71
  92.025600 5547.000000 536
  93.029000 465.000000 45
  95.049000 1909.000000 184
  96.052600 177.000000 17
  105.044900 7369.000000 711
  106.048100 452.000000 44
  107.049100 440.000000 42
  119.036800 160.000000 15
  120.020700 1799.000000 174
  121.028400 1169.000000 113
  135.044200 10348.000000 999
  136.047600 753.000000 73
  138.031300 645.000000 62
//