MassBank Record: MSBNK-Keio_Univ-KO001526

Naproxen; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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ACCESSION: MSBNK-Keio_Univ-KO001526
RECORD_TITLE: Naproxen; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID N018

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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 SID:4682
CH$LINK: INCHIKEY CMWTZPSULFXXJA-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID4040686

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AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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MS$FOCUSED_ION: PRECURSOR_M/Z 229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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PK$SPLASH: splash10-014i-0900000000-6c076658da1c69f1b909
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.200 108911.0 18
  169.200 5970303.0 999
  170.300 336634.0 56
//