MassBank Record: MSBNK-BAFG-CSL2311108762
ACCESSION: MSBNK-BAFG-CSL2311108762
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: splash10-0ufr-0900000000-19fd15cb6f87e4f1d9f8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
115.0529 2.8 205
116.0614 0.5 36
127.055 4.4 323
128.0612 13.6 999
129.0715 1 73
141.0715 0.9 66
143.0469 0.5 36
143.0871 4.2 308
144.0558 3.5 257
151.0528 1.1 80
152.0618 10 734
153.0679 9.6 705
154.0768 0.6 44
155.0563 0.5 36
169.0631 0.5 36
170.0683 1 73
171.0798 8.1 594
181.075 0.8 58
181.0895 0.4 29
//