MassBank Record: MSBNK-Waters-WA001888
ACCESSION: MSBNK-Waters-WA001888
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Phenytoin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.08988
CH$SMILES: O=C(N3)NC(C(=O)3)(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
CH$LINK: CAS
57-41-0
CH$LINK: INCHIKEY
CXOFVDLJLONNDW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8020541
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.900 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0zfr-0190000000-31c1302f5be39652e336
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
105 27 27
107 8 8
111 8 8
113 43 43
126 8 8
130 12 12
134 8 8
139 8 8
144 12 12
153 8 8
159 39 39
164 8 8
167 8 8
182 337 337
183 47 47
185 8 8
187 12 12
203 8 8
205 8 8
208 854 854
209 31 31
215 8 8
219 8 8
225 180 180
227 20 20
229 8 8
244 63 63
247 20 20
253 999 999
254 208 208
259 20 20
261 12 12
263 12 12
264 20 20
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271 43 43
275 63 63
276 39 39
277 8 8
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290 8 8
291 27 27
293 16 16
294 67 67
295 47 47
297 16 16
298 8 8
303 8 8
307 8 8
315 8 8
316 114 114
318 24 24
319 8 8
325 16 16
//