ACCESSION: MSBNK-Waters-WA001465
RECORD_TITLE: Flurbiprofen; LC-ESI-Q; MS; NEG; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Flurbiprofen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₃FO₂
CH$EXACT_MASS: 244.08996
CH$SMILES: OC(=O)C(C)c(c2)cc(F)c(c2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
CH$LINK: CAS 5104-49-4
CH$LINK: INCHIKEY SYTBZMRGLBWNTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0037231

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 18.000 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 45 V

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

PK$SPLASH: splash10-0002-0910000000-4e97cdf3aecc2f80980a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  179 16 16
  197 43 43
  199 999 999
  200 157 157
  201 12 12
  509 8 8
  525 8 8
//