MassBank Record: MSBNK-Waters-WA001984
ACCESSION: MSBNK-Waters-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
//