ACCESSION: MSBNK-Eawag-EA020207
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0v4l-0900000000-f6bf2c675f1ba47c4b5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.49
  128.0615 C10H8+ 1 128.0621 -4.15
  141.0699 C11H9+ 1 141.0699 0.24
  142.0777 C11H10+ 1 142.0777 -0.08
  152.0619 C12H8+ 1 152.0621 -0.67
  153.0699 C12H9+ 1 153.0699 -0.17
  154.0775 C12H10+ 1 154.0777 -1.24
  158.0723 C11H10O+ 1 158.0726 -2.19
  169.0649 C12H9O+ 1 169.0648 0.58
  170.0727 C12H10O+ 1 170.0726 0.26
  181.0751 C12H9N2+ 1 181.076 -4.89
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0542 16746.3 467
  128.0615 3919.3 109
  141.0699 11946.9 333
  142.0777 19523.9 545
  152.0619 11720.3 327
  153.0699 20225.5 565
  154.0775 20694.1 578
  158.0723 7392.3 206
  169.0649 16369.5 457
  170.0727 35754.4 999
  181.0751 4185.6 116
//