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MassBank Record: KO009076

Naproxen; LC-ESI-IT; MS3; m/z: 231/185; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009076
RECORD_TITLE: Naproxen; LC-ESI-IT; MS3; m/z: 231/185; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009075

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 231/185
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-14f7289bbafe9f05ed62
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  74.2 1.92 1
  114.1 16.31 7
  129.1 36.93 17
  136.0 2.54 1
  139.1 1.46 1
  142.0 24.23 11
  145.1 7.31 3
  153.0 353.84 161
  154.0 283.68 129
  155.0 455.54 208
  156.0 56.15 26
  157.0 109.31 50
  158.1 6.08 3
  167.0 29.07 13
  169.0 29.23 13
  170.0 2189.13 999
  171.1 92.84 42
  172.1 2.54 1
  185.0 49.62 23
  186.1 741.21 338
  229.0 8.85 4
  230.1 19.85 9
  272.1 2.08 1
//

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