MassBank Record: UF406604



 Naproxen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406604
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4066

CH$NAME: Naproxen CH$NAME: 2-(6-Methoxynaphthalen-2-yl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H14O3 CH$EXACT_MASS: 230.0943 CH$SMILES: COC1=CC2=CC=C(C=C2C=C1)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 26159-31-9 CH$LINK: PUBCHEM CID:1302 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1262
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.337 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1382 MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z00000000-58c6347811ae9b29fdd8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 185.0962 C13H13O+ 1 185.0961 0.82 189.1024 C11H13N2O+ 1 189.1022 0.8 201.1018 C12H13N2O+ 1 201.1022 -2.19 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 185.0962 883057.5 999 189.1024 34687.7 39 201.1018 2607.9 2 //