ACCESSION: MSBNK-Fiocruz-FIO00689
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-10_01_707.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 20 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$SPLASH: splash10-01qi-0900000000-8d7f58b56528e6f12b90
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  93.033500 542.000000 13
  110.059800 28564.000000 660
  111.062900 1439.000000 33
  134.059200 546.000000 13
  138.091000 42925.000000 992
  139.094400 3902.000000 90
  152.070300 8462.000000 196
  153.073200 655.000000 15
  162.091300 2207.000000 51
  179.063500 563.000000 13
  180.101600 43232.000000 999
  181.105200 4431.000000 102
//