ACCESSION: MSBNK-BAFG-CSL2311109619
RECORD_TITLE: Phenacetin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-000l-9000000000-08feb75b8ccd37745f3d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.9994 1.4 64
  37.0074 6.3 290
  38.0029 0.4 18
  38.015 5.5 253
  39.023 21.7 999
  41.0259 0.8 36
  42.0342 1.4 64
  43.0179 19.5 897
  44.0125 0.9 41
  51.0226 3.1 142
  52.0181 0.8 36
  53.0025 0.9 41
  53.0386 5.4 248
  54.0338 1.3 59
  65.0389 12 552
  66.0464 3.4 156
  67.0412 1.8 82
  74.0158 0.5 23
  77.0382 1 46
  78.0332 0.4 18
  80.0495 14.3 658
  81.0577 0.5 23
  92.0511 1.2 55
  93.0565 1.9 87
  94.0408 0.4 18
  108.0437 0.8 36
//