ACCESSION: MSBNK-Waters-WA001983
RECORD_TITLE: Adrafinil; LC-ESI-Q; MS; POS; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.09.27)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Adrafinil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₅NO₃S
CH$EXACT_MASS: 289.07726
CH$SMILES: ONC(=O)CS(=O)C(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)
CH$LINK: CAS 63547-13-7
CH$LINK: INCHIKEY CGNMLOKEMNBUAI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4046498

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 13.700 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 60 V, 90 V

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

PK$SPLASH: splash10-014i-0900000000-ac55a0e38063e6453f0a
PK$ANNOTATION: m/z type
  290 [M+H]+
  312 [M+Na]+
  328 [M+K]+
  451 [2M+H]+
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  115 110 110
  116 8 8
  122 12 12
  128 133 133
  129 8 8
  139 16 16
  141 51 51
  145 90 90
  150 8 8
  151 12 12
  152 670 670
  153 78 78
  161 16 16
  163 8 8
  164 39 39
  165 999 999
  166 200 200
  167 172 172
  168 24 24
  169 16 16
  186 12 12
  192 12 12
  312 78 78
  313 8 8
  328 51 51
  329 8 8
//