MassBank Record: EA020212



 Naproxen; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020212
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 202

CH$NAME: Naproxen CH$NAME: 2-(6-methoxy-2-naphthalenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H14O3 CH$EXACT_MASS: 230.0943 CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)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$LINK: HMDB HMDB01923 CH$LINK: KEGG C01517 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.0841 MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0fki-0900000000-dd28182b88ffd934383a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0542 C9H7+ 1 115.0542 -0.41 142.0775 C11H10+ 1 142.0777 -1.49 152.0621 C12H8+ 1 152.0621 0.25 153.0697 C12H9+ 1 153.0699 -1.02 154.0775 C12H10+ 1 154.0777 -1.44 155.0852 C12H11+ 1 155.0855 -2.17 158.0725 C11H10O+ 1 158.0726 -1.05 169.0648 C12H9O+ 1 169.0648 0.05 170.0724 C12H10O+ 1 170.0726 -1.04 181.076 C12H9N2+ 1 181.076 -0.36 185.0961 C13H13O+ 1 185.0961 -0.06 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.0542 3278.5 82 142.0775 4502.8 113 152.0621 2974.4 75 153.0697 12696.3 320 154.0775 12783.7 323 155.0852 8479.7 214 158.0725 5081.1 128 169.0648 5685.5 143 170.0724 39518.7 999 181.076 3612.3 91 185.0961 20605.6 520 //