ACCESSION: MSBNK-Athens_Univ-AU265106
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; CE: Ramp 19.1-28.7 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2651

CH$NAME: Naproxen
CH$NAME: 2-(6-Methoxy-2-naphthyl)propionic acid
CH$NAME: 2-(6-methoxynaphthalen-2-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.0942943
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: CHEBI 91939
CH$LINK: PUBCHEM CID:1302
CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1262
CH$LINK: COMPTOX DTXSID70860274

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.1-28.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.110 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 419.2694
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0900000000-db845e60c72eadf14ec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  142.0772 C11H10+ 1 142.0777 -3.3
  153.0692 C12H9+ 1 153.0699 -4.26
  154.0767 C12H10+ 1 154.0777 -6.28
  155.083 C12H11+ 1 155.0855 -16.39
  156.0586 C11H8O+ 1 156.057 10.71
  157.0655 C11H9O+ 1 157.0648 4.73
  158.0717 C11H10O+ 1 158.0726 -6.04
  170.0711 C12H10O+ 1 170.0726 -8.71
  171.0732 C11[13]CH10O+ 1 171.0765 -19.32
  185.0951 C13H13O+ 1 185.0961 -5.25
  186.0989 C12[13]CH13O+ 1 186.1 -6.09
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  142.0772 328 9
  153.0692 1324 40
  154.0767 2524 76
  155.083 1344 40
  156.0586 504 15
  157.0655 548 16
  158.0717 1768 53
  170.0711 5624 171
  171.0732 1176 35
  185.0951 32788 999
  186.0989 4420 134
//