ACCESSION: MSBNK-Fiocruz-FIO00414
RECORD_TITLE: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_50eV_000031.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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 92.027200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9600000000-06e35108c1b2470d8020
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  92.027200 5258.000000 999
  93.033800 926.000000 176
  108.022500 187.000000 36
  118.029800 878.000000 167
  119.050200 129.000000 25
  120.021600 657.000000 125
  121.028800 391.000000 74
  146.024700 600.000000 114
  147.032200 188.000000 36
  148.040300 534.000000 101
  160.040200 401.000000 76
  161.047800 141.000000 27
  162.055200 123.000000 23
  176.072000 198.000000 38
//