MassBank Record: MSBNK-Waters-WA002966
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
//