MassBank Record: UF406601



 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: UF406601
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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-f6a4eddbc604048de4a6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0544 C9H7+ 1 115.0542 1.62 128.062 C10H8+ 1 128.0621 -0.54 129.0701 C10H9+ 1 129.0699 1.45 142.078 C11H10+ 1 142.0777 2 143.0491 C10H7O+ 1 143.0491 -0.33 152.0626 C12H8+ 1 152.0621 3.52 153.0701 C12H9+ 1 153.0699 1.26 154.0779 C12H10+ 1 154.0777 1.01 155.0857 C12H11+ 1 155.0855 1.15 156.0569 C11H8O+ 1 156.057 -0.4 157.065 C11H9O+ 1 157.0648 1.21 158.0728 C11H10O+ 1 158.0726 1.07 169.0649 C12H9O+ 1 169.0648 0.38 170.0728 C12H10O+ 1 170.0726 1.16 181.0763 C12H9N2+ 1 181.076 1.35 185.0963 C13H13O+ 1 185.0961 0.91 189.1021 C11H13N2O+ 1 189.1022 -0.65 201.1031 C12H13N2O+ 1 201.1022 4.34 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 115.0544 2512.8 3 128.062 1377.5 1 129.0701 4400.1 5 142.078 5601.8 7 143.0491 1406.6 1 152.0626 1758.7 2 153.0701 43806.2 58 154.0779 58330.5 77 155.0857 48552 64 156.0569 5797 7 157.065 6074 8 158.0728 59565.3 79 169.0649 3829.3 5 170.0728 196058 260 181.0763 9132.4 12 185.0963 752842.7 999 189.1021 7491.5 9 201.1031 2108.3 2 //