MassBank Record: KO000626



 Diflunisal; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //