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
//