ACCESSION: MSBNK-Fiocruz-FIO00690
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-10_01_708.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 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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$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$SPLASH: splash10-03di-0900000000-632d2f940d3bf1e4b090
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  92.049200 1298.000000 38
  93.033500 3057.000000 90
  109.051800 1629.000000 48
  110.059800 33908.000000 999
  111.063300 2190.000000 65
  121.039900 1510.000000 44
  134.059600 843.000000 25
  138.091100 6931.000000 204
  139.094300 570.000000 17
  152.070600 1221.000000 36
  162.091200 700.000000 21
  164.039700 550.000000 16
  180.101700 1356.000000 40
//