ACCESSION: MSBNK-Keio_Univ-KO000628
RECORD_TITLE: Diflunisal; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000t-9000000000-01d2c7c75ab3756b3df7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  32.100 79208.0 615
  32.600 14851.5 115
  40.000 19802.0 154
  46.300 128713.0 999
  66.300 24752.5 192
  283.900 14851.5 115
//