ACCESSION: MSBNK-BAFG-CSL2311106659
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014l-0900000000-5711299deb8afa3bee69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0272 0.5 10
  65.0407 0.8 16
  77.0413 1.3 26
  89.0395 3.1 63
  91.0544 1.1 22
  102.0451 1.4 28
  114.0472 2.1 43
  115.0542 48.4 999
  116.0611 0.7 14
  126.0468 1.4 28
  127.0536 4.1 84
  128.0607 5.9 121
  129.0702 0.5 10
  139.0526 1.1 22
  140.0616 0.7 14
  141.0692 30.4 627
  142.077 1.2 24
  150.0437 1.3 26
  151.0533 4.3 88
  152.0611 15.1 311
  153.0688 7.4 152
  154.0783 0.6 12
  155.0494 0.5 10
  169.0653 1.9 39
//