ACCESSION: MSBNK-BAFG-CSL2311093620
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-0900000000-8bf76d728e5c4da8a265
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0428 3 12
  67.0582 8.5 34
  74.0181 3.8 15
  75.0255 8.1 33
  77.0418 38 156
  78.0358 3.8 15
  80.052 5.3 21
  84.0831 10.9 44
  87.0249 4.9 20
  89.0401 12.5 51
  99.023 3.6 14
  101.0398 9.5 39
  102.04 10.6 43
  113.0387 18.9 77
  114.0343 5.8 23
  114.046 5.6 23
  115.055 30.8 126
  116.0498 3.8 15
  125.0386 14.6 60
  126.0461 20.2 83
  127.0542 37 152
  128.0526 23.4 96
  129.0465 2.7 11
  137.0386 15.3 62
  138.0462 15.6 64
  139.0544 47.7 196
  140.0497 53.9 221
  141.0571 3.4 13
  149.0387 7 28
  150.047 80.1 329
  151.0548 226.4 931
  152.0623 242.9 999
  153.0585 28.5 117
  154.0648 5.6 23
  161.0383 4.8 19
  162.046 15.6 64
  163.0544 99.7 410
  164.0548 121.1 498
  165.07 105.9 435
  166.0648 14.3 58
  167.0723 3.5 14
  176.0548 20.1 82
  177.0581 74.8 307
  178.0657 112.9 464
  179.0724 26.6 109
  180.0805 9.7 39
  188.0502 28.3 116
  189.0573 16.1 66
  190.0656 81.3 334
  191.0622 26.5 108
  192.0676 8.9 36
  203.061 5.3 21
  204.0657 4.5 18
  205.0766 105 431
//