ACCESSION: MSBNK-BAFG-CSL2311093615
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0zi3-0920000000-68ec076a5e61585f6042
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  67.0582 10.9 28
  77.0417 32.4 85
  78.0357 4.6 12
  80.052 10.6 27
  84.0832 34.6 91
  102.0344 6.1 16
  113.0388 5.9 15
  115.0546 13.1 34
  125.0389 5 13
  126.0472 4 10
  127.0543 25.7 67
  128.0513 13.2 34
  129.0447 6.5 17
  138.0466 10.2 26
  139.0547 21.6 56
  140.0501 41.2 108
  141.0569 4.8 12
  150.0468 18.4 48
  151.0549 149.1 392
  152.0624 232.8 612
  153.0693 51.4 135
  154.0651 10 26
  162.0474 6.5 17
  163.0548 68 178
  164.0554 73.9 194
  165.0698 156.9 412
  166.066 22.3 58
  167.0736 13.9 36
  168.067 5.4 14
  176.0534 9 23
  177.0582 55.7 146
  178.0663 127.9 336
  179.0731 116.4 306
  180.0806 87 228
  181.0762 5.6 14
  188.0491 10.4 27
  189.0582 23.3 61
  190.0657 171.9 452
  191.0675 52 136
  192.0692 77.8 204
  205.0768 379.7 999
  206.0842 29.8 78
  207.0912 7.7 20
//