MassBank Record: KO000624



 Diflunisal; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000624
RECORD_TITLE: Diflunisal; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 249 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-2690000000-64056c9dc4e2f14d3c59 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 59.200 1257427.0 40 70.800 29703.0 1 72.700 24752.5 1 77.200 3861390.0 122 79.500 14851.5 1 85.900 14851.5 1 86.700 24752.5 1 91.000 3960400.0 125 93.000 59406.0 2 95.100 1896041.5 60 105.100 767327.5 24 109.000 5237629.0 165 111.000 6900997.0 217 113.000 212871.5 7 115.300 34653.5 1 116.900 49505.0 2 119.300 193069.5 6 121.100 34653.5 1 122.900 2311883.5 73 126.700 866337.5 27 128.900 217822.0 7 132.900 49505.0 2 136.200 29703.0 1 141.000 3717825.5 117 143.300 64356.5 2 145.100 89109.0 3 146.900 94059.5 3 148.200 84158.5 3 152.800 74257.5 2 154.900 79208.0 2 156.500 64356.5 2 156.900 287129.0 9 160.600 14851.5 1 162.900 14851.5 1 164.900 74257.5 2 166.200 34653.5 1 167.000 198020.0 6 168.600 34653.5 1 170.900 113861.5 4 173.100 1767328.5 56 176.800 94059.5 3 184.800 39604.0 1 187.200 1475249.0 46 187.700 94059.5 3 189.300 400990.5 13 190.800 34653.5 1 195.000 64356.5 2 199.100 202970.5 6 203.300 1549506.5 49 205.000 321782.5 10 212.800 39604.0 1 217.300 188119.0 6 229.000 168317.0 5 231.000 371287.5 12 249.100 31737655.5 999 //