MassBank Record: MSBNK-Waters-WA001983
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
//