ACCESSION: MSBNK-BAFG-CSL2311093288
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0w4i-0910000000-d5568b64568927f9692d
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  51.0289 3.2 26
  65.0429 1.7 13
  75.0261 2 16
  77.0409 12.6 102
  78.036 4.2 34
  78.0498 1.3 10
  80.0514 1.5 12
  89.0399 4.6 37
  90.0349 4.2 34
  91.0556 1.5 12
  101.0387 1.6 13
  102.0334 2.1 17
  102.0463 1.9 15
  105.0445 17.5 142
  113.0385 4.4 35
  114.0356 1.3 10
  114.0453 2 16
  115.0537 12.9 105
  116.0488 1.6 13
  125.0383 3.1 25
  126.0463 4.1 33
  127.0531 15 122
  128.0486 1.8 14
  128.0609 6.4 52
  133.0392 3.4 27
  137.0383 2.5 20
  138.0454 5.7 46
  139.0536 18.5 151
  140.0493 18.7 152
  141.0611 2.7 22
  149.0394 1.7 13
  150.0458 23 187
  151.0541 79.6 650
  152.0617 122.3 999
  153.0673 14 114
  154.0654 2.5 20
  161.0351 3.3 26
  162.0453 6.1 49
  163.054 54.2 442
  164.0569 57.8 472
  165.0691 69.3 566
  166.0647 7.5 61
  167.0731 2.9 23
  168.0677 1.4 11
  175.0483 2.7 22
  176.0611 39 318
  177.0605 46.7 381
  178.0673 48.1 392
  179.0721 13 106
  180.0793 7.5 61
  188.0486 8.3 67
  189.0578 13.6 111
  190.065 81.7 667
  191.0696 16.7 136
  192.0734 12.1 98
  193.0867 1.4 11
  203.0641 1.4 11
  204.0693 1.9 15
  205.0757 45.2 369
  206.0833 2.2 17
  214.0682 1.3 10
  216.0796 3 24
  217.0774 1.8 14
  218.0823 4.7 38
  224.0619 1.5 12
  226.0766 2.1 17
  231.0915 1.4 11
  238.0658 2.3 18
  239.0821 1.6 13
  240.0834 2.1 17
  251.0725 3 24
  252.0775 1.9 15
  253.0863 3 24
  264.0803 2.6 21
  265.0761 3.7 30
  266.0845 3.9 31
  278.0849 1.7 13
  279.0913 3.4 27
  291.078 1.8 14
  292.0893 1.2 9
  293.0945 1.7 13
//