ACCESSION: MSBNK-Athens_Univ-AU265103
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.127 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$FOCUSED_ION: BASE_PEAK 419.2681
MS$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$SPLASH: splash10-0fe0-0900000000-724aca3b4453414a0283
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0529 C9H7+ 1 115.0542 -11.77
  128.0619 C10H8+ 1 128.0621 -0.9
  129.068 C10H9+ 1 129.0699 -14.8
  141.069 C11H9+ 1 141.0699 -6.36
  142.0764 C11H10+ 1 142.0777 -9.39
  144.0578 C10H8O+ 1 144.057 5.77
  152.0604 C12H8+ 1 152.0621 -11.15
  153.0687 C12H9+ 1 153.0699 -7.89
  154.0761 C12H10+ 1 154.0777 -10.26
  155.0839 C12H11+ 1 155.0855 -10.23
  156.0546 C11H8O+ 1 156.057 -14.93
  156.0885 C11[13]CH11+ 1 156.0894 -5.66
  158.0709 C11H10O+ 1 158.0726 -10.82
  169.0635 C12H9O+ 1 169.0648 -7.66
  170.0709 C12H10O+ 1 170.0726 -9.92
  171.0742 C11[13]CH10O+ 1 171.0765 -13.52
  184.0846 C13H12O+ 1 184.0883 -20.16
  185.095 C13H13O+ 1 185.0961 -5.82
  186.0983 C12[13]CH13O+ 1 186.1 -9.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0529 392 33
  128.0619 840 72
  129.068 384 33
  141.069 964 83
  142.0764 900 77
  144.0578 444 38
  152.0604 1640 141
  153.0687 3116 269
  154.0761 3676 317
  155.0839 2744 237
  156.0546 392 33
  156.0885 416 35
  158.0709 2456 212
  169.0635 1604 138
  170.0709 10956 947
  171.0742 1868 161
  184.0846 332 28
  185.095 11552 999
  186.0983 2336 202
//