ACCESSION: MSBNK-BAFG-CSL2311106655
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0v4u-0900000000-bc72cb342a28c1fc684b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0409 1.3 45
  115.0534 12 423
  127.0532 1.9 67
  128.062 3.7 130
  129.0692 2 70
  140.999 0.6 21
  141.0692 14.1 497
  142.0774 6.1 215
  143.0476 0.8 28
  144.055 0.6 21
  151.0542 1.7 60
  152.0609 8.2 289
  153.0694 18.3 645
  154.0765 11.7 413
  155.0502 1.7 60
  155.085 5.3 187
  156.0544 0.8 28
  158.0725 3.7 130
  168.0618 0.5 17
  169.0645 9.6 338
  170.0725 27.6 974
  184.0866 0.5 17
  185.0954 28.3 999
//