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MassBank Record: MSBNK-Waters-WA001373

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

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

ACCESSION: MSBNK-Waters-WA001373
RECORD_TITLE: Fluoromethacin; LC-ESI-Q; MS; POS; 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 POSITIVE
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$SPLASH: splash10-00dl-0908000000-432666885a4cdfa8de74
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  104 63 63
  108 8 8
  110 8 8
  114 16 16
  123 999 999
  124 94 94
  129 12 12
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  142 12 12
  143 8 8
  151 20 20
  162 8 8
  166 16 16
  174 333 333
  175 47 47
  177 31 31
  182 8 8
  189 8 8
  202 12 12
  211 12 12
  218 8 8
  228 16 16
  242 8 8
  264 8 8
  269 12 12
  286 8 8
  288 8 8
  289 8 8
  296 27 27
  297 8 8
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  305 8 8
  311 8 8
  312 39 39
  342 987 987
  343 192 192
  344 39 39
  346 12 12
  358 8 8
  359 12 12
  360 12 12
  364 20 20
  366 12 12
  371 8 8
  376 12 12
  378 8 8
  380 219 219
  381 27 27
  382 20 20
  384 24 24
  385 8 8
  391 8 8
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  400 8 8
  402 20 20
//

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