MassBank Record: MSBNK-Waters-WA001884
ACCESSION: MSBNK-Waters-WA001884
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0gb9-0900000000-707b68edcc80fe8049ba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
104 999 999
105 392 392
106 12 12
108 31 31
113 12 12
115 8 8
118 701 701
119 51 51
122 71 71
124 8 8
131 8 8
132 12 12
145 125 125
146 12 12
152 39 39
153 35 35
164 12 12
165 380 380
166 39 39
167 16 16
180 129 129
182 145 145
183 12 12
192 12 12
208 20 20
212 8 8
225 12 12
253 8 8
275 43 43
291 74 74
292 8 8
296 8 8
297 39 39
313 8 8
316 59 59
//