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MassBank Record: WA002491

Sulindac; LC-ESI-Q; MS; POS; 75 V, 90 V

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

ACCESSION: WA002491
RECORD_TITLE: Sulindac; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Sulindac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17FO3S
CH$EXACT_MASS: 356.08824
CH$SMILES: OC(=O)CC(=C(C)1)c(c3)c(ccc(F)3)C(=Cc(c2)ccc(S(C)=O)c2)1
CH$IUPAC: InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
CH$LINK: CAS 38194-50-2
CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N
CH$LINK: COMPTOX DTXSID4023624

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 15.700 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, 90 V

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

PK$SPLASH: splash10-001j-0092000000-806d80304753fb37ed39
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  135 24 24
  147 12 12
  161 51 51
  173 94 94
  233 999 999
  234 345 345
  235 51 51
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  247 184 184
  248 827 827
  249 141 141
  250 24 24
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  265 47 47
  279 16 16
  280 118 118
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  282 55 55
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  293 12 12
  294 20 20
  295 176 176
  296 55 55
  297 94 94
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  340 294 294
  341 43 43
  342 133 133
  343 20 20
  357 364 364
  358 67 67
  359 27 27
  379 24 24
//

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