MassBank Record: KO000627



 Diflunisal; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000627
RECORD_TITLE: Diflunisal; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 249 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9550000000-2fa065aea811fa7b6c5a PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 45.100 128713.0 22 58.100 311881.5 54 59.100 5811887.0 999 75.000 54455.5 9 77.000 34653.5 6 80.000 495050.0 85 80.300 103960.5 18 82.900 74257.5 13 92.900 376238.0 65 94.700 24752.5 4 95.900 118812.0 20 97.000 123762.5 21 99.000 79208.0 14 108.300 39604.0 7 111.100 2653468.0 456 118.900 732674.0 126 120.800 44554.5 8 121.200 123762.5 21 122.100 44554.5 8 123.200 79208.0 14 136.900 74257.5 13 143.200 49505.0 9 157.000 470297.5 81 165.300 94059.5 16 176.700 64356.5 11 178.800 54455.5 9 179.400 89109.0 15 185.200 341584.5 59 203.500 14851.5 3 205.400 5034658.5 865 //