ACCESSION: MSBNK-BAFG-CSL2311109623
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ku-9000000000-6c80011927156ddac5e1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.9998 1.3 48
  37.0075 5.3 198
  38.0151 4.9 183
  39.023 26.3 984
  41.0259 1 37
  42.0343 1.2 44
  43.0182 21.4 800
  44.0135 1.1 41
  51.023 2.7 101
  53.0025 0.5 18
  53.0387 4.3 160
  54.0347 1.4 52
  60.9882 0.6 22
  64.0321 0.9 33
  65.0389 26.7 999
  66.0467 4.9 183
  67.0416 3.6 134
  77.0385 1 37
  78.0331 0.9 33
  80.0498 17.9 669
  81.057 1.3 48
  92.0495 2 74
  93.0357 0.8 29
  93.058 5.7 213
  108.0443 1.2 44
  109.0528 2 74
//