ACCESSION: MSBNK-Athens_Univ-AU265104
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.128 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$FOCUSED_ION: BASE_PEAK 419.2692
MS$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$SPLASH: splash10-0ukc-0900000000-ac28e378e4d669ce5ad4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C9H7+ 1 115.0542 0.3
  128.061 C10H8+ 1 128.0621 -8.23
  129.0682 C10H9+ 1 129.0699 -13.05
  141.0694 C11H9+ 1 141.0699 -3.66
  142.076 C11H10+ 1 142.0777 -12.18
  143.0469 C10H7O+ 1 143.0491 -15.96
  144.0561 C10H8O+ 1 144.057 -6.02
  145.0654 C10H9O+ 1 145.0648 4.52
  152.0609 C12H8+ 1 152.0621 -7.3
  153.069 C12H9+ 1 153.0699 -6.02
  154.0764 C12H10+ 1 154.0777 -8.26
  155.0477 C11H7O+ 1 155.0491 -9.24
  155.0845 C12H11+ 1 155.0855 -6.65
  158.0708 C11H10O+ 1 158.0726 -11.21
  169.0648 C12H9O+ 1 169.0648 0.32
  170.0713 C12H10O+ 1 170.0726 -7.56
  171.0771 C11[13]CH10O+ 1 171.0765 3.66
  184.0887 C13H12O+ 1 184.0883 2.22
  185.0955 C13H13O+ 1 185.0961 -3.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0543 1016 162
  128.061 944 150
  129.0682 664 105
  141.0694 4056 647
  142.076 2036 324
  143.0469 348 55
  144.0561 424 67
  145.0654 764 121
  152.0609 2952 471
  153.069 3720 593
  154.0764 2980 475
  155.0477 672 107
  155.0845 1624 259
  158.0708 1128 180
  169.0648 3340 533
  170.0713 6260 999
  171.0771 1012 161
  184.0887 324 51
  185.0955 1504 240
//