MassBank Record: MSBNK-Waters-WA001886
ACCESSION: MSBNK-Waters-WA001886
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a59-0950000000-0794a95f073ca4cdbc5c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
101 8 8
102 8 8
104 498 498
105 443 443
106 35 35
108 12 12
114 16 16
116 8 8
118 24 24
122 71 71
124 16 16
126 20 20
130 16 16
142 67 67
144 31 31
145 63 63
150 12 12
153 20 20
156 12 12
165 306 306
166 63 63
167 35 35
168 12 12
175 8 8
178 12 12
180 149 149
181 16 16
182 760 760
183 47 47
184 43 43
208 999 999
209 153 153
210 20 20
225 43 43
242 153 153
244 16 16
245 8 8
253 71 71
254 8 8
270 12 12
271 8 8
275 67 67
276 20 20
288 12 12
291 59 59
292 12 12
293 8 8
294 20 20
297 24 24
313 12 12
316 67 67
//