MassBank Record: MSBNK-Waters-WA001885
ACCESSION: MSBNK-Waters-WA001885
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Phenytoin
CH$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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-100r-0910000000-25d59ccbbafb0c7e9454
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
104 999 999
105 592 592
106 31 31
107 8 8
108 27 27
117 8 8
118 325 325
119 31 31
120 8 8
122 71 71
124 16 16
132 8 8
144 20 20
145 94 94
146 20 20
152 8 8
153 8 8
155 8 8
165 458 458
166 86 86
167 16 16
180 341 341
181 43 43
182 309 309
183 43 43
201 12 12
208 153 153
209 24 24
210 8 8
212 12 12
225 12 12
247 8 8
253 47 47
270 8 8
275 106 106
291 55 55
294 16 16
297 20 20
313 8 8
316 118 118
317 16 16
//