ACCESSION: MSBNK-BAFG-CSL2311093619
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0w29-0900000000-aad392859b06ccfcad4b
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  67.0581 8.2 34
  75.0256 5.9 24
  77.0414 37.6 157
  78.0355 4.1 17
  80.0519 6.4 26
  84.0828 14.1 59
  87.025 2.9 12
  89.0405 9.5 39
  99.0232 3.4 14
  101.0392 8.3 34
  102.0346 6.7 28
  102.0469 2.6 10
  113.0391 14.9 62
  114.0337 2.6 10
  114.0457 5 20
  115.0545 25.7 107
  116.05 2.9 12
  125.0397 7.8 32
  126.0466 12.2 51
  127.0548 37.2 155
  128.0522 17.1 71
  129.0441 3.1 12
  137.0387 10 41
  138.047 14.8 61
  139.0548 33.7 141
  140.0499 55.2 231
  141.0581 4.4 18
  149.0382 5.6 23
  150.047 57.5 240
  151.0551 204.1 854
  152.0624 238.6 999
  153.0622 34.8 145
  154.0657 8.3 34
  161.039 3.1 12
  162.0468 14 58
  163.055 93.7 392
  164.0546 199.1 833
  165.0697 137.6 576
  166.0653 23.5 98
  167.0732 7.3 30
  176.0566 15.7 65
  177.0582 74.5 311
  178.066 137.4 575
  179.0727 46.9 196
  180.0812 20.7 86
  188.0494 26.4 110
  189.0577 21.9 91
  190.0657 112.6 471
  191.0622 24.8 103
  192.069 22.7 95
  203.0601 4.6 19
  204.067 4 16
  205.077 175.3 733
  206.0834 3.3 13
//