ACCESSION: MSBNK-Fiocruz-FIO00370
RECORD_TITLE: N,N-Diethyl-4-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] CB153_N
COMMENT: N-Diethyl-4-methoxybenzamide_pos_40eV_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 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$FOCUSED_ION: BASE_PEAK 135.044500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-e5d514bba7a33b42b2f1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.037500 666.000000 13
  92.025700 3497.000000 70
  95.049100 1082.000000 22
  105.045000 6751.000000 136
  107.049300 2822.000000 57
  125.060000 3998.000000 80
  134.060200 655.000000 13
  135.044500 49747.000000 999
  136.047800 3680.000000 74
//