ACCESSION: MSBNK-BAFG-CSL2311093628
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Irbesartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₅H₂₈N₆O
CH$EXACT_MASS: 428.2325
CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5
CH$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

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.345 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0pbc-0930000000-c6dc52c645a9ace6bfba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0574 11.1 24
  77.0415 32 69
  80.0515 11.9 25
  84.0831 58 126
  115.0544 7.9 17
  127.054 18.2 39
  128.0513 7.9 17
  129.0456 7.9 17
  138.0466 5.3 11
  139.054 14 30
  140.0496 33.9 73
  150.047 10.7 23
  151.0546 127.4 278
  152.0622 220.8 481
  153.0694 74.3 162
  154.0649 10 21
  163.0545 59.5 129
  164.0564 53.1 115
  165.0694 158.7 346
  166.0657 22.7 49
  167.073 26.2 57
  168.0674 6.3 13
  176.0514 6.1 13
  177.058 41.3 90
  178.066 117.5 256
  179.0729 159.4 347
  180.081 191.7 418
  181.0755 9.1 19
  189.0575 21.1 46
  190.0654 227.6 496
  191.0712 57.8 126
  192.0701 145.3 317
  205.0766 457.8 999
  206.0838 170.8 372
  207.0917 36.1 78
//