ACCESSION: MSBNK-Fiocruz-FIO00691
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA18_Phenacetin_pos_40eV_1-10_01_709.txt

CH$NAME: Phenacetin
CH$COMPOUND_CLASS: Non Natural Product; Drug
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: CCOc(c1)ccc(NC(C)=O)c1
CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
CH$LINK: CAS 62-44-2
CH$LINK: CHEBI 8050
CH$LINK: CHEMSPIDER 4590
CH$LINK: KEGG C07591
CH$LINK: NIKKAJI J2.348E
CH$LINK: PUBCHEM 9793
CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021116

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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-03di-2900000000-a8b75ec081cf2f9bd170
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  82.062200 229.000000 22
  84.960100 107.000000 10
  92.048800 1543.000000 151
  93.033300 2684.000000 263
  94.036400 203.000000 20
  98.976100 112.000000 11
  107.047200 148.000000 14
  108.044300 195.000000 19
  109.052000 2322.000000 227
  110.059600 10205.000000 999
  111.043900 669.000000 65
  121.039000 2205.000000 216
  122.042000 241.000000 24
  134.058600 234.000000 23
  138.090600 315.000000 31
  163.032000 157.000000 15
  164.040600 139.000000 14
//