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MassBank Record: WA001464

Flurbiprofen; LC-ESI-Q; MS; NEG; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001464
RECORD_TITLE: Flurbiprofen; LC-ESI-Q; MS; NEG; 60 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 60 V

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

PK$SPLASH: splash10-0002-0900000000-856e45107b4ebdcd9fcc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  101 8 8
  151 27 27
  163 20 20
  171 20 20
  172 8 8
  176 20 20
  177 141 141
  178 35 35
  179 114 114
  180 16 16
  197 302 302
  198 39 39
  199 999 999
  200 145 145
  201 12 12
  243 8 8
  328 8 8
  467 8 8
  487 12 12
  509 27 27
  513 12 12
//

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