ACCESSION: MSBNK-BAFG-CSL2311093626
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-1900000000-3fc555689169f91af2bf
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.029 12.7 84
  65.0424 4.9 32
  67.0579 3.9 25
  74.0186 9.9 65
  75.0258 17.9 118
  76.0328 2.7 17
  77.0414 38.5 255
  78.0365 1.9 12
  78.0495 2.8 18
  80.0515 1.8 11
  84.0828 1.7 11
  86.0171 5.9 39
  87.0252 13.3 88
  88.0202 2 13
  88.0316 4 26
  89.0405 24 159
  90.048 1.5 9
  98.016 8.2 54
  99.0238 12.1 80
  100.0304 3.1 20
  101.0391 11.4 75
  102.0335 1.8 11
  102.0467 10.8 71
  111.0234 4.7 31
  113.0391 27.4 181
  114.0367 12.9 85
  115.0545 32.7 216
  116.0488 1.9 12
  124.0314 2 13
  125.0393 19.1 126
  126.0468 37.3 247
  127.0544 23.4 155
  128.0495 3.2 21
  128.0607 5.7 37
  137.0388 21.3 141
  138.0432 12.9 85
  139.0546 43.1 285
  140.0497 27.3 180
  149.0387 12.6 83
  150.0472 122.9 814
  151.055 150.7 999
  152.0615 89.9 595
  153.0572 10.4 68
  161.0381 10.4 68
  162.0467 21.4 141
  163.0546 92.5 613
  164.0553 72.3 479
  165.0446 1.6 10
  165.0697 29.5 195
  166.0672 2.3 15
  175.0421 6.2 41
  176.0535 17.8 117
  177.0577 48.8 323
  178.0657 35.7 236
  179.0666 5 33
  188.0499 25.5 169
  189.0571 7.7 51
  190.0644 19 125
  191.0604 2.1 13
  203.0595 3 19
  204.0637 2 13
  205.0762 8.8 58
//