ACCESSION: MSBNK-Waters-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: CC BY-NC

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: INCHIKEY HUPFGZXOMWLGNK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022932

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 17.240 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//