ACCESSION: MSBNK-BAFG-CSL2311106654
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0uxu-0900000000-a6130d6ac9d027c83245
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.0415 1.7 59
  114.0489 0.8 28
  115.0541 20.3 711
  116.0595 0.4 14
  127.0535 3.2 112
  128.0617 6.2 217
  129.0692 2.6 91
  141.0697 28.5 999
  142.0771 8.7 304
  143.0491 1.7 59
  144.0557 0.6 21
  151.0541 3.7 129
  152.0622 16.1 564
  153.0698 19.6 687
  154.0776 6.3 220
  155.0489 2.3 80
  155.0863 2.2 77
  156.0592 0.5 17
  157.0668 0.5 17
  158.0734 2.7 94
  169.0642 14.6 511
  170.0724 16.3 571
  184.0879 0.7 24
  185.0985 1.3 45
//