ACCESSION: MSBNK-BAFG-CSL2311093292
RECORD_TITLE: Candesartan; 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$NAME: Candesartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₂₀N₆O₃
CH$EXACT_MASS: 440.1597
CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5
CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
CH$LINK: CAS 139481-59-7
CH$LINK: INCHIKEY HTQMVQVXFRQIKW-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 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$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$SPLASH: splash10-0w4l-0910000000-b119a6744a4eebd74095
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  65.0431 1.8 14
  77.0412 11.4 92
  78.0357 3.1 25
  80.0505 1.4 11
  89.0398 2.8 22
  90.0345 5.2 41
  91.0552 1.6 12
  102.0453 1.4 11
  105.0445 16.7 134
  113.0383 3.7 29
  114.0448 2.2 17
  115.0536 10.6 85
  116.0497 1.6 12
  125.038 2 16
  126.046 3.6 29
  127.0537 12.8 103
  128.0612 7.3 58
  133.0386 4.5 36
  138.0451 5 40
  139.054 11.6 93
  140.0494 18.2 146
  141.0591 2.4 19
  150.0465 11.4 92
  151.0541 60.4 487
  152.062 123.7 999
  153.0687 21.4 172
  154.0647 2.3 18
  161.0349 7.7 62
  162.0463 3.1 25
  163.054 43.9 354
  164.0588 51.7 417
  165.0695 88.6 715
  166.0645 10.5 84
  167.0716 3.5 28
  168.067 1.8 14
  175.0502 1.5 12
  176.0615 28.2 227
  177.0612 46.7 377
  178.0711 63.8 515
  179.0734 17.2 138
  180.0793 14 113
  188.0497 6 48
  189.0588 13.5 109
  190.0652 100 807
  191.0713 21.8 176
  192.0726 21.9 176
  193.089 3.5 28
  203.0684 1.7 13
  204.0695 2.6 20
  205.0761 60.8 491
  206.0834 4.3 34
  216.0807 2.9 23
  217.0818 1.8 14
  218.0821 4.7 37
  219.09 3.1 25
  226.0771 1.3 10
  238.0657 2 16
  239.084 1.3 10
  240.0803 1.6 12
  251.0726 3.3 26
  252.0789 1.9 15
  253.0879 4.3 34
  254.0951 1.9 15
  264.0817 2.3 18
  265.076 4.8 38
  266.0844 4 32
  267.0943 1.7 13
  277.0777 1.5 12
  278.0842 1.8 14
  279.0927 4.4 35
  280.0977 1.7 13
  281.1066 2 16
  291.0825 1.3 10
  292.0868 1.5 12
  293.0907 3.8 30
  294.0823 1.9 15
  294.1086 1.3 10
  304.0839 1.6 12
//