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MassBank Record: WA001375

Fluoromethacin; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA001375
RECORD_TITLE: Fluoromethacin; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Fluoromethacin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H16FNO4
CH$EXACT_MASS: 341.10634
CH$SMILES: COc(c3)cc(n(CC(O)=O)1)c(c3)c(C(=O)c(c2)ccc(F)c2)c(C)1
CH$IUPAC: InChI=1S/C19H16FNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)
CH$LINK: CAS 25803-21-8
CH$LINK: INCHIKEY NSNZBVZOKLXXFU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50180462

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 17.350 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 30 V

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

PK$SPLASH: splash10-0002-0092000000-bf2c897251da46e75313
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  139 8 8
  169 8 8
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  183 8 8
  186 8 8
  194 8 8
  249 43 43
  254 31 31
  255 16 16
  281 39 39
  296 999 999
  297 184 184
  298 20 20
  335 12 12
  337 8 8
  340 180 180
  341 24 24
  376 67 67
  377 8 8
  378 27 27
  398 8 8
//

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