ACCESSION: MSBNK-Fiocruz-FIO00381
RECORD_TITLE: N,N-Diethyl-3-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] CB155_N
COMMENT: N-Diethyl-3-methoxybenzamide_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 92.025800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4u-4900000000-c5e50e5edbb81b713a21
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.036900 492.000000 88
  91.041600 131.000000 23
  92.025800 5614.000000 999
  93.029100 387.000000 69
  94.041300 373.000000 66
  95.049000 1468.000000 261
  105.044800 5172.000000 920
  106.048100 322.000000 57
  107.049200 1571.000000 280
  108.053400 145.000000 26
  119.036900 458.000000 82
  125.059900 2541.000000 452
  126.063000 167.000000 30
  134.060200 1140.000000 203
  135.055500 4071.000000 724
  136.058600 292.000000 52
//