MassBank Record: MSBNK-Waters-WA001037
ACCESSION: MSBNK-Waters-WA001037
RECORD_TITLE: Irbesartan; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Irbesartan
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H28N6O
CH$EXACT_MASS: 428.23246
CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
CH$LINK: CAS
138402-11-6
CH$LINK: INCHIKEY
YOSHYTLCDANDAN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0023169
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.000 min
AC$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
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0980000000-c6649d5bca5fbb99c3c9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
112 16 16
118 12 12
129 12 12
152 43 43
153 74 74
154 12 12
165 31 31
166 16 16
167 86 86
168 12 12
178 98 98
179 106 106
180 470 470
181 71 71
190 149 149
191 102 102
192 353 353
193 43 43
195 118 118
196 43 43
205 168 168
206 357 357
207 999 999
208 223 223
209 16 16
219 20 20
233 16 16
386 20 20
429 35 35
//