MassBank Record: MSBNK-Waters-WA001227
ACCESSION: MSBNK-Waters-WA001227
RECORD_TITLE: Phenobarbital; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Phenobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12N2O3
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: CAS
50-06-6
CH$LINK: INCHIKEY
DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021122
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.600 min
AC$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
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-0490100000-d9a88831f240c46c8de9
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
103 8 8
106 8 8
110 8 8
114 20 20
115 16 16
122 43 43
123 12 12
124 24 24
134 12 12
136 12 12
141 20 20
144 94 94
145 24 24
146 8 8
147 12 12
155 16 16
156 8 8
158 8 8
166 8 8
172 20 20
176 8 8
185 8 8
188 184 184
189 16 16
191 24 24
209 8 8
231 999 999
232 168 168
233 8 8
238 8 8
260 8 8
263 8 8
264 12 12
268 8 8
271 8 8
289 12 12
294 8 8
296 12 12
297 8 8
300 16 16
304 8 8
307 8 8
313 12 12
316 20 20
331 8 8
333 8 8
352 8 8
355 8 8
374 8 8
376 8 8
441 8 8
482 8 8
485 141 141
501 27 27
505 8 8
520 8 8
543 8 8
547 12 12
548 8 8
552 8 8
571 8 8
578 8 8
610 12 12
612 8 8
619 16 16
//