ACCESSION: MSBNK-Eawag-EA020213
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0v4l-0900000000-7c3ec52c4ec57de8d04a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.14
  128.0621 C10H8+ 1 128.0621 0.3
  141.0699 C11H9+ 1 141.0699 0.09
  142.0776 C11H10+ 1 142.0777 -0.43
  152.062 C12H8+ 1 152.0621 -0.6
  153.0698 C12H9+ 1 153.0699 -0.31
  154.0776 C12H10+ 1 154.0777 -0.4
  155.0855 C12H11+ 1 155.0855 -0.37
  158.0724 C11H10O+ 1 158.0726 -1.18
  169.0647 C12H9O+ 1 169.0648 -0.54
  170.0725 C12H10O+ 1 170.0726 -0.45
  181.0759 C12H9N2+ 1 181.076 -0.63
  185.0958 C13H13O+ 1 185.0961 -1.74
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0542 10993.9 574
  128.0621 3638.5 190
  141.0699 11436.7 597
  142.0776 9141.8 477
  152.062 9938.7 519
  153.0698 15715.3 821
  154.0776 9801.9 512
  155.0855 3207.3 167
  158.0724 4848.4 253
  169.0647 9295 485
  170.0725 19111.8 999
  181.0759 3015.6 157
  185.0958 2172.7 113
//