MassBank Record: WA001477



 Diflunisal; LC-ESI-Q; MS; NEG; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001477
RECORD_TITLE: Diflunisal; LC-ESI-Q; MS; NEG; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 22494-42-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 17.240 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0970000000-51242d22beb7326e21f1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 111 31 31 115 16 16 117 67 67 129 16 16 131 63 63 135 55 55 136 12 12 137 196 196 138 24 24 148 8 8 151 118 118 152 8 8 156 24 24 157 309 309 158 35 35 159 86 86 160 8 8 164 8 8 165 274 274 166 39 39 177 35 35 179 98 98 180 12 12 185 149 149 186 20 20 205 999 999 206 133 133 207 8 8 221 8 8 249 168 168 250 27 27 //