MassBank Record: WA001036

Home Search Record Index Data Privacy Imprint


Irbesartan; LC-ESI-Q; MS; POS; 90 V
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: WA001036
RECORD_TITLE: Irbesartan; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (2007.08.01, 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4l-0930000000-8c9854b574e727edc781 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 104 16 16 105 16 16 112 12 12 115 20 20 117 12 12 118 114 114 125 12 12 127 20 20 128 24 24 129 47 47 130 16 16 139 35 35 140 86 86 141 16 16 145 12 12 151 114 114 152 592 592 153 376 376 154 82 82 155 24 24 163 110 110 164 102 102 165 443 443 166 118 118 167 137 137 168 47 47 169 59 59 170 16 16 177 86 86 178 306 306 179 494 494 180 999 999 181 165 165 182 16 16 189 12 12 190 737 737 191 329 329 192 948 948 193 121 121 194 12 12 195 35 35 196 43 43 205 870 870 206 619 619 207 815 815 208 121 121 209 16 16 219 35 35 231 20 20 233 35 35 365 12 12 381 20 20 429 71 71 430 20 20 //