MassBank Record: MSBNK-BAFG-CSL2311108760
ACCESSION: MSBNK-BAFG-CSL2311108760
RECORD_TITLE: O-desmethyl-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$NAME: O-desmethyl-naproxen
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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: splash10-0fb9-0900000000-39484f96e843026597b4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
77.0416 0.5 43
91.0564 0.8 68
115.055 4.7 404
116.0625 0.9 77
126.0476 0.4 34
127.0561 3.8 327
128.0625 11.6 999
131.0495 0.4 34
141.0691 1.3 111
143.0881 1.1 94
144.0586 2.7 232
151.0521 1.6 137
152.0622 9.9 852
153.07 2.8 241
155.062 0.9 77
170.072 0.6 51
171.0754 1 86
181.0752 0.4 34
//