ACCESSION: MSBNK-Waters-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
  236 12 12
  247 184 184
  248 827 827
  249 141 141
  250 24 24
  262 24 24
  264 16 16
  265 47 47
  279 16 16
  280 118 118
  281 55 55
  282 55 55
  283 24 24
  293 12 12
  294 20 20
  295 176 176
  296 55 55
  297 94 94
  298 24 24
  311 16 16
  313 16 16
  340 294 294
  341 43 43
  342 133 133
  343 20 20
  357 364 364
  358 67 67
  359 27 27
  379 24 24
//