MassBank Record: UF406602



 Naproxen; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406602
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 80; 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 80 (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: splash10-0z00000000-0b971e9bfd9c6f0ecfd2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0543 C9H7+ 1 115.0542 0.96 128.0621 C10H8+ 1 128.0621 0.65 129.07 C10H9+ 1 129.0699 1.22 142.0779 C11H10+ 1 142.0777 1.25 143.0494 C10H7O+ 1 143.0491 2.01 152.0623 C12H8+ 1 152.0621 1.51 153.0701 C12H9+ 1 153.0699 1.46 154.0779 C12H10+ 1 154.0777 1.21 155.0857 C12H11+ 1 155.0855 1.35 156.0575 C11H8O+ 1 156.057 3.22 157.065 C11H9O+ 1 157.0648 1.3 158.0728 C11H10O+ 1 158.0726 1.26 169.0651 C12H9O+ 1 169.0648 1.74 170.0728 C12H10O+ 1 170.0726 1.16 181.0763 C12H9N2+ 1 181.076 1.69 185.0964 C13H13O+ 1 185.0961 1.4 201.1028 C12H13N2O+ 1 201.1022 2.67 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.0543 48792.9 209 128.0621 17276.3 74 129.07 17939.3 76 142.0779 56248.2 241 143.0494 10262.3 44 152.0623 37013 158 153.0701 94818.3 406 154.0779 95089.6 407 155.0857 44488.8 190 156.0575 4880.5 20 157.065 2993.3 12 158.0728 43974.4 188 169.0651 51742.1 221 170.0728 232855.5 999 181.0763 25368.4 108 185.0964 76114.4 326 201.1028 1391.1 5 //