ACCESSION: MSBNK-BAFG-CSL2311093617
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0zi0-0910000000-76761403f92fff214dc3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0572 9.7 36
  75.0259 3.9 14
  77.0418 31.4 119
  78.036 4.5 17
  80.0513 7.3 27
  84.0832 22.4 85
  89.0395 4.9 18
  101.0385 4.2 15
  102.0343 7.2 27
  113.0392 9.9 37
  114.0457 4 15
  115.0544 20 75
  116.0501 2.9 11
  125.0384 6.1 23
  126.0459 7.2 27
  127.0545 33.1 125
  128.0519 17.7 67
  129.0449 5.9 22
  137.0388 5.2 19
  138.0464 13.2 50
  139.0544 32.1 121
  140.0499 44.7 169
  141.0569 5.3 20
  149.0388 3.7 14
  150.0467 36.7 139
  151.0549 164.3 624
  152.0623 256.7 975
  153.0665 40.1 152
  154.065 8.6 32
  162.047 10.5 39
  163.0548 80.4 305
  164.055 94.5 358
  165.0695 147.3 559
  166.065 20.6 78
  167.0734 10.6 40
  168.0686 3.5 13
  176.0559 10.3 39
  177.058 59.9 227
  178.066 142.4 540
  179.0727 74.7 283
  180.0807 40.8 154
  181.0763 3.3 12
  188.0496 11.3 42
  189.0573 25.8 98
  190.0655 127.6 484
  191.0638 32.6 123
  192.0687 42.8 162
  204.0666 3 11
  205.077 263 999
  206.0839 11.3 42
//