ACCESSION: MSBNK-BAFG-CSL2311093616
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-0900000000-a0ae9f8564f962fefc1d
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  65.0417 5.1 26
  67.0581 5.1 26
  74.0179 8.7 45
  75.0256 14.9 77
  76.0328 4.4 22
  77.0413 39.6 204
  78.0486 3.5 18
  80.0517 3.3 17
  84.0823 3.1 16
  86.0168 5 25
  87.0246 11.1 57
  88.0194 1.9 9
  88.0317 3.7 19
  89.0402 22.3 115
  98.0154 5.7 29
  99.0231 9 46
  100.0311 2.4 12
  101.0393 13.4 69
  102.0352 4 20
  102.0466 10.7 55
  111.0224 2.9 15
  113.0387 30.7 158
  114.0367 10.1 52
  115.0543 36.7 189
  124.0301 2.1 10
  125.0382 18.8 97
  126.0462 37.6 194
  127.0542 32 165
  128.0541 13.8 71
  129.046 2.2 11
  137.0385 21.9 113
  138.0445 12.1 62
  139.054 52.8 273
  140.0494 38.8 200
  149.0376 12.7 65
  150.0463 118.1 611
  151.0544 193 999
  152.0615 132 683
  153.057 15.5 80
  154.0664 2.1 10
  161.0377 9.8 50
  162.0457 21.5 111
  163.0539 102.4 530
  164.0551 90.5 468
  165.0695 52.5 271
  166.0649 6 31
  175.0409 4.3 22
  176.0531 21.4 110
  177.0573 66.6 344
  178.0647 51.1 264
  179.07 8.1 41
  180.0814 3 15
  188.0494 29.4 152
  189.0565 12.4 64
  190.0649 37 191
  191.0598 5.9 30
  203.0595 3.8 19
  204.0637 4.9 25
  205.0755 22.9 118
//