ACCESSION: MSBNK-Waters-WA002966
RECORD_TITLE: Modafinil sulfone; LC-ESI-Q; MS; POS; 60 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$NAME: Modafinil sulfone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₅NO₃S
CH$EXACT_MASS: 289.07726
CH$SMILES: NC(=O)CS(=O)(=O)C(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
CH$LINK: CAS 118779-53-6
CH$LINK: INCHIKEY ZESNOWZYHYRSRY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10424213

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 15.260 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, 90 V

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

PK$SPLASH: splash10-0gb9-0900000000-7a0a3b3f7aa20bece6ce
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115 78 78
  128 110 110
  129 8 8
  139 12 12
  141 51 51
  151 16 16
  152 807 807
  153 102 102
  164 16 16
  165 999 999
  166 227 227
  167 153 153
  168 20 20
  169 12 12
  192 12 12
  312 20 20
  328 16 16
//