ACCESSION: MSBNK-Fiocruz-FIO00412
RECORD_TITLE: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 120.021400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dm-1900000000-7ff526a4cd20a37480f3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  92.027000 3130.000000 359
  93.034400 1290.000000 148
  108.021700 423.000000 48
  118.029100 150.000000 17
  119.050000 160.000000 18
  120.021400 8715.000000 999
  121.026300 609.000000 70
  136.039600 117.000000 13
  148.040100 4673.000000 536
  149.043500 387.000000 44
  162.055800 1748.000000 200
  163.061900 440.000000 50
  164.071500 1736.000000 199
  165.074700 212.000000 24
  176.071400 1628.000000 187
  177.075200 167.000000 19
  192.102800 3616.000000 415
  193.106000 513.000000 59
//