ACCESSION: MSBNK-Fiocruz-FIO00413
RECORD_TITLE: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 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$FOCUSED_ION: BASE_PEAK 92.027100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-6900000000-bd911fd5a87f0251081e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  92.027100 5832.000000 999
  93.034000 1026.000000 176
  108.021700 332.000000 57
  118.030000 560.000000 96
  119.049800 199.000000 34
  120.021500 2386.000000 409
  121.028200 399.000000 68
  146.024800 270.000000 46
  147.032400 233.000000 40
  148.040300 2228.000000 382
  149.043700 198.000000 34
  160.040100 210.000000 36
  161.047900 125.000000 21
  162.056000 721.000000 124
  164.071100 128.000000 22
  176.071600 1136.000000 195
  177.074100 127.000000 22
  192.103200 179.000000 31
//