ACCESSION: MSBNK-Keio_Univ-KO009075
RECORD_TITLE: Naproxen; LC-ESI-IT; MS2; m/z: 231; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID N018

CH$NAME: Naproxen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.09429
CH$SMILES: COc(c2)cc(c1)c(c2)cc(c1)C(C)C(O)=O
CH$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)/t9-/m0/s1
CH$LINK: CAS 22204-53-1
CH$LINK: KEGG C01517
CH$LINK: NIKKAJI J9.289D
CH$LINK: PUBCHEM 4682
CH$LINK: INCHIKEY CMWTZPSULFXXJA-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID4040686

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 231
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-b913db958cba90673250
PK$ANNOTATION: m/z struct. num formula mass
  185.0 1 1 C13H13O 185.09664
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  81.0 41.95 1
  85.1 115.96 1
  89.2 28.47 1
  93.0 16.00 1
  95.1 16.05 1
  96.1 171.19 1
  97.1 19.83 1
  101.2 14.64 1
  104.9 64.10 1
  113.1 10.51 1
  114.1 33.98 1
  115.1 218.28 1
  121.1 12.32 1
  127.1 93.96 1
  134.2 103.20 1
  136.1 11.42 1
  139.0 87.13 1
  147.0 38.15 1
  148.1 67.76 1
  149.1 16.64 1
  149.9 58.76 1
  153.1 61.88 1
  154.1 160.93 1
  154.9 81.17 1
  156.5 89.91 1
  158.0 278.70 1
  161.1 43.17 1
  162.9 38.76 1
  169.2 9.44 1
  170.1 790.67 2
  171.1 358.53 1
  173.2 70.74 1
  174.9 11.61 1
  184.2 165.42 1
  185.0 424721.27 999
  186.0 3256.86 8
  187.1 80.03 1
  188.4 144.13 1
  189.2 31.39 1
  191.2 18.24 1
  194.8 47.20 1
  199.1 72.05 1
  203.1 18.15 1
  205.5 8.17 1
  212.6 1079.30 3
  214.1 1186.16 3
  216.0 63.76 1
  217.1 2271.30 5
  217.8 110.81 1
  218.6 49.57 1
  219.3 16.17 1
  230.0 69.66 1
  231.1 402.74 1
//