ACCESSION: MSBNK-Fiocruz-FIO00408
RECORD_TITLE: N,N-Diethyl-4-hydroxybenzamide; 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] CB172_N
COMMENT: N-Diethyl-4-hydroxybenzamide_pos_40eV_CB000066.txt

CH$NAME: N,N-Diethyl-4-hydroxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.11028
CH$SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
CH$LINK: CAS 79119-31-6
CH$LINK: CHEMSPIDER 440205
CH$LINK: PUBCHEM CID:504154
CH$LINK: INCHIKEY WLRVSRJKZYZCJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00333421

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$FOCUSED_ION: BASE_PEAK 121.029000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-495dc80a314d6d85f685
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.033300 1756.000000 37
  111.044300 3745.000000 79
  120.044700 1338.000000 28
  121.029000 47261.000000 999
  122.032600 2869.000000 61
//