ACCESSION: MSBNK-Eawag-EA020210
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 45%; 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$LINK: CHEMSPIDER 1262
CH$LINK: COMPTOX DTXSID70860274

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-0efdb86c5956d7d207b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0778 C12H10+ 1 154.0777 0.7
  155.0849 C12H11+ 1 155.0855 -3.91
  158.0726 C11H10O+ 1 158.0726 -0.17
  170.0725 C12H10O+ 1 170.0726 -0.68
  185.096 C13H13O+ 1 185.0961 -0.71
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  154.0778 2724 17
  155.0849 1722.7 11
  158.0726 6650.6 43
  170.0725 4618.8 29
  185.096 154458 999
//