ACCESSION: MSBNK-BAFG-CSL2311109628
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Phenacetin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.0946
CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C
CH$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: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.622 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000l-9000000000-4458e3006478dacb338e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  35.9994 1.5 84
  37.0072 6.1 344
  38.0151 5.6 316
  39.0227 17.7 999
  41.0258 0.7 39
  42.0333 0.9 50
  43.0178 16.9 953
  44.0134 1.1 62
  51.023 3.2 180
  52.0183 0.8 45
  53.003 0.5 28
  53.0385 5.1 287
  54.0339 1.8 101
  65.0385 5.9 333
  66.047 1.6 90
  67.0415 0.9 50
  74.0152 1.1 62
  77.0376 0.6 33
  78.0329 0.5 28
  80.0492 7.4 417
  92.0484 0.7 39
  93.0571 0.4 22
//
