ACCESSION: MSBNK-Waters-WA001478
RECORD_TITLE: Diflunisal; LC-ESI-Q; MS; NEG; 75 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 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0390000000-1d2610c4242b7b5438da
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  129 8 8
  137 24 24
  151 47 47
  157 121 121
  158 12 12
  159 16 16
  165 43 43
  166 8 8
  177 16 16
  179 55 55
  185 98 98
  186 12 12
  205 999 999
  206 133 133
  207 8 8
  249 90 90
  250 12 12
//