ACCESSION: MSBNK-Athens_Univ-AU265105
RECORD_TITLE: Naproxen; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.126 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$FOCUSED_ION: BASE_PEAK 419.2687
MS$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$SPLASH: splash10-0fr6-0900000000-d7c7e05cdb79e4655209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.52
  127.0527 C10H7+ 1 127.0542 -12.24
  128.0605 C10H8+ 1 128.0621 -12.07
  130.0625 C6H10O3+ 1 130.0624 0.54
  141.0686 C11H9+ 1 141.0699 -8.77
  142.0384 C10H6O+ 1 142.0413 -20.68
  142.0749 C11H10+ 1 142.0777 -20.03
  145.0644 C10H9O+ 1 145.0648 -2.57
  151.053 C12H7+ 1 151.0542 -7.94
  152.0607 C12H8+ 1 152.0621 -8.76
  153.0687 C12H9+ 1 153.0699 -7.58
  154.0755 C12H10+ 1 154.0777 -14.27
  155.0472 C11H7O+ 1 155.0491 -12.69
  158.0701 C11H10O+ 1 158.0726 -15.7
  169.0635 C12H9O+ 1 169.0648 -7.43
  170.0716 C12H10O+ 1 170.0726 -5.75
  171.0746 C11[13]CH10O+ 1 171.0765 -11.32
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0535 2312 300
  127.0527 304 39
  128.0605 924 120
  130.0625 316 41
  141.0686 7680 999
  142.0384 340 44
  142.0749 2312 300
  145.0644 360 46
  151.053 484 62
  152.0607 4084 531
  153.0687 3616 470
  154.0755 1488 193
  155.0472 592 77
  158.0701 432 56
  169.0635 3416 444
  170.0716 2268 295
  171.0746 408 53
//