ACCESSION: MSBNK-BAFG-CSL2311093624
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-0900000000-3ed1c61ee5e0a1cc3537
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  51.0289 10.6 45
  65.0428 3.1 13
  67.0574 7.2 31
  74.0183 5 21
  75.0257 12.1 52
  77.0418 36.7 158
  78.0352 2.7 11
  78.048 2.6 11
  80.0523 3.7 16
  84.0827 4.6 19
  86.0167 3.1 13
  87.0241 7 30
  88.0313 2.5 10
  89.0402 16.8 72
  90.0477 2.5 10
  98.0153 3.7 16
  99.0239 7.8 33
  101.0394 10.6 45
  102.0348 3.8 16
  102.0463 8.3 35
  111.0228 2.5 10
  113.0388 23.9 103
  114.0339 3.9 16
  114.045 6.6 28
  115.0543 35.3 152
  116.0505 3.1 13
  125.0387 16.3 70
  126.0464 25.2 108
  127.054 33.7 145
  128.054 15.9 68
  129.0445 2.6 11
  137.0382 17.4 75
  138.0462 15.1 65
  139.0544 51.7 223
  140.0497 43.1 186
  149.0385 8.7 37
  150.0472 101.3 438
  151.0549 231 999
  152.0622 178.1 770
  153.0577 21.8 94
  154.0657 3.7 16
  161.0384 5 21
  162.0467 21.9 94
  163.055 98.4 425
  164.0554 112.6 486
  165.0698 81.9 354
  166.0651 10 43
  175.0424 4.3 18
  176.0551 22.6 97
  177.0581 67.2 290
  178.0656 82 354
  179.0726 15.6 67
  180.0813 3.5 15
  188.0499 29.6 128
  189.0574 16.4 70
  190.0657 52.8 228
  191.0613 12.4 53
  192.0687 3 12
  203.0609 4.1 17
  204.0688 3.8 16
  205.0767 52 224
//