ACCESSION: MSBNK-BAFG-CSL2311106661
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; 120 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$NAME: Naproxen
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.0943
CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
CH$LINK: CAS 22204-53-1
CH$LINK: INCHIKEY CMWTZPSULFXXJA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 10.907 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016
MS$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$SPLASH: splash10-014r-9600000000-7ad3eff579862654f90a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0282 0.8 137
  65.0432 1.9 327
  73.0083 0.5 86
  74.0178 1.7 292
  75.0242 1.1 189
  76.0322 0.5 86
  77.0406 0.9 155
  86.015 0.5 86
  87.0231 0.9 155
  89.0403 4.7 809
  91.052 0.4 68
  98.016 0.6 103
  102.0477 1.2 206
  113.0372 0.9 155
  115.0529 5.8 999
  126.0454 0.8 137
  139.0544 0.6 103
  150.045 0.4 68
  151.052 0.5 86
  152.061 0.7 120
//