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MassBank Record: WA001984

Adrafinil; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA001984
RECORD_TITLE: Adrafinil; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-014i-0900000000-742646d884fd2ab96640
PK$ANNOTATION: m/z type
  290 [M+H]+
  312 [M+Na]+
  328 [M+K]+
  451 [2M+H]+
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  122 12 12
  145 67 67
  152 294 294
  153 31 31
  165 294 294
  166 125 125
  167 999 999
  168 133 133
  169 12 12
  186 12 12
  312 71 71
  313 12 12
  328 39 39
//

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