ACCESSION: MSBNK-BAFG-CSL2311108754
RECORD_TITLE: O-desmethyl-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$NAME: O-desmethyl-naproxen
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical; Transformation_product
CH$FORMULA: C₁₃H₁₂O₃
CH$EXACT_MASS: 216.0786
CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O
CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)
CH$LINK: CAS 52079-10-4
CH$LINK: INCHIKEY XWJUDDGELKXYNO-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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 217.0859
MS$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$SPLASH: splash10-0umi-0900000000-cf1ca5febef834f85930
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  83.0518 0.4 33
  91.0567 0.6 49
  115.0539 4.6 382
  116.0618 1 83
  127.0539 3.4 283
  128.061 10 832
  129.0686 1 83
  141.069 0.9 74
  143.0844 2.8 233
  144.0555 2.3 191
  151.0521 1.1 91
  151.0652 0.5 41
  152.0615 9.3 774
  153.0687 5.8 482
  154.0727 0.5 41
  155.0606 0.6 49
  170.0674 0.7 58
  171.0793 12 999
  181.0733 0.7 58
//