ACCESSION: MSBNK-BAFG-CSL2311109632
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0296-9400000000-9c9ef54e3f73fed39d84
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.0227 6.3 38
  43.0179 27.8 168
  65.0388 127.4 770
  67.0413 4.8 29
  67.0543 1.8 10
  77.0395 2.5 15
  80.0498 7.2 43
  81.0569 3.6 21
  82.0654 18.7 113
  92.0498 56.8 343
  93.034 104.6 632
  93.0554 18.1 109
  108.0446 2.3 13
  109.0527 21.3 128
  110.0602 165.2 999
  121.0404 2.2 13
  134.0598 2.4 14
  138.0914 5.7 34
//