ACCESSION: MSBNK-Keio_Univ-KO000625
RECORD_TITLE: Diflunisal; LC-ESI-QQ; MS2; CE:20 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 D058

CH$NAME: Diflunisal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₈F₂O₃
CH$EXACT_MASS: 250.04415
CH$SMILES: Fc(c2)cc(F)c(c2)c(c1)cc(C(O)=O)c(O)c1
CH$IUPAC: InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
CH$LINK: CAS 22494-42-4
CH$LINK: KEGG C01691
CH$LINK: NIKKAJI J3.155K
CH$LINK: PUBCHEM SID:4832
CH$LINK: INCHIKEY HUPFGZXOMWLGNK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022932

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 249
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4j-5590000000-462ea99995ea9238bf94
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
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  58.000 49505.0 5
  59.200 5341589.5 512
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  121.100 94059.5 9
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  129.300 326733.0 31
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  249.200 10425753.0 999
//