MassBank Record: KO000625



 Diflunisal; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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. 55.000 34653.5 3 58.000 49505.0 5 59.200 5341589.5 512 74.900 24752.5 2 77.100 3519805.5 337 78.800 29703.0 3 82.900 34653.5 3 85.500 14851.5 1 86.700 14851.5 1 89.200 64356.5 6 91.100 1905942.5 183 93.100 257426.0 25 95.100 74257.5 7 96.900 128713.0 12 99.000 113861.5 11 99.400 44554.5 4 100.700 14851.5 1 105.000 584159.0 56 109.000 39604.0 4 111.100 5633669.0 540 113.000 148515.0 14 115.100 54455.5 5 117.200 183168.5 18 119.200 44554.5 4 121.100 94059.5 9 122.900 84158.5 8 126.800 113861.5 11 129.300 326733.0 31 136.800 103960.5 10 138.900 49505.0 5 140.900 2292081.5 220 142.900 118812.0 11 145.000 44554.5 4 146.900 19802.0 2 149.100 49505.0 5 154.900 79208.0 8 156.900 183168.5 18 165.000 138614.0 13 166.400 64356.5 6 167.300 227723.0 22 171.400 103960.5 10 173.400 608911.5 58 176.800 14851.5 1 187.300 975248.5 93 189.200 79208.0 8 194.800 19802.0 2 199.200 19802.0 2 201.800 19802.0 2 203.100 282178.5 27 205.200 8801989.0 843 213.100 49505.0 5 217.000 14851.5 1 229.400 49505.0 5 230.900 64356.5 6 249.200 10425753.0 999 //