ACCESSION: MSBNK-Fiocruz-FIO00692
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-10_01_710.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 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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$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$SPLASH: splash10-0c03-2900000000-115f1b03c65a7dc2e1e9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  92.048700 712.000000 304
  93.033700 1290.000000 550
  94.041500 147.000000 63
  108.043800 273.000000 116
  109.052200 2343.000000 999
  110.059900 1812.000000 773
  111.044300 333.000000 142
  121.039500 1568.000000 669
  122.039700 149.000000 64
  135.014400 115.000000 49
  163.032200 261.000000 111
//