MassBank Record: SM854403



 Naproxen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM854403
RECORD_TITLE: Naproxen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8544

CH$NAME: Naproxen CH$NAME: 2-(6-methoxynaphthalen-2-yl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H14O3 CH$EXACT_MASS: 230.09429 CH$SMILES: COc1ccc2cc(ccc2c1)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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.942 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.169 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0900000000-464540b8d49ad8d21313 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.71 115.054 C9H7+ 1 115.0542 -2.12 128.0619 C10H8+ 1 128.0621 -1.14 129.0698 C10H9+ 1 129.0699 -0.31 141.0698 C11H9+ 1 141.0699 -0.59 142.0776 C11H10+ 1 142.0777 -0.96 143.0492 C10H7O+ 1 143.0491 0.11 152.0617 C12H8+ 1 152.0621 -2 153.0698 C12H9+ 1 153.0699 -0.47 154.0776 C12H10+ 1 154.0777 -0.64 155.0854 C12H11+ 1 155.0855 -0.61 156.0569 C11H8O+ 1 156.057 -0.43 157.0648 C11H9O+ 1 157.0648 -0.21 158.0726 C11H10O+ 1 158.0726 -0.28 169.0646 C12H9O+ 1 169.0648 -1.03 170.0725 C12H10O+ 1 170.0726 -0.47 171.0803 C12H11O+ 1 171.0804 -0.62 181.0762 C12H9N2+ 1 181.076 0.85 184.0882 C13H12O+ 1 184.0883 -0.58 185.096 C13H13O+ 1 185.0961 -0.31 189.102 C11H13N2O+ 1 189.1022 -1.41 201.1023 C12H13N2O+ 1 201.1022 0.2 231.1016 C14H15O3+ 1 231.1016 0.02 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 56.0496 46872.8 1 115.054 92062.5 3 128.0619 54569.6 2 129.0698 122921.1 4 141.0698 45905.8 1 142.0776 121788.6 4 143.0492 35895.6 1 152.0617 66224.8 2 153.0698 935885.5 36 154.0776 1059100 41 155.0854 807920.8 31 156.0569 111661 4 157.0648 95402.4 3 158.0726 623676.9 24 169.0646 157007.9 6 170.0725 3471907.8 136 171.0803 63441.9 2 181.0762 74859.3 2 184.0882 43948.4 1 185.096 25466526 999 189.102 117285.7 4 201.1023 31823 1 231.1016 1748290.9 68 //