ACCESSION: MSBNK-Keio_Univ-KO000626
RECORD_TITLE: Diflunisal; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-5490000000-ec23e03578a95364b748
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  37.400 54455.5 4
  45.100 108911.0 9
  58.300 282178.5 22
  59.400 6099016.0 480
  62.800 29703.0 2
  73.300 158416.0 12
  75.000 19802.0 2
  76.800 89109.0 7
  80.100 79208.0 6
  83.600 44554.5 4
  90.800 19802.0 2
  93.200 400990.5 32
  95.100 29703.0 2
  97.200 193069.5 15
  99.000 178218.0 14
  99.500 54455.5 4
  104.700 49505.0 4
  111.100 3980202.0 313
  119.000 321782.5 25
  120.800 89109.0 7
  121.300 168317.0 13
  122.200 74257.5 6
  123.000 113861.5 9
  127.100 39604.0 3
  129.000 128713.0 10
  137.300 178218.0 14
  138.700 34653.5 3
  141.300 539604.5 42
  143.200 193069.5 15
  146.900 34653.5 3
  155.000 29703.0 2
  157.300 148515.0 12
  165.600 44554.5 4
  169.000 69307.0 5
  173.200 64356.5 5
  179.000 34653.5 3
  185.000 74257.5 6
  186.900 405941.0 32
  205.200 12688131.5 999
  249.100 292079.5 23
//