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MassBank Record: WA002966

Modafinil sulfone; LC-ESI-Q; MS; POS; 60 V, 90 V

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

ACCESSION: 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
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  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
//

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