ACCESSION: MSBNK-BAFG-CSL2311093279
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0kvo-0910000000-304eb28b3be4ff13f8f4
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  65.0428 1.3 10
  77.0414 12.2 100
  78.0362 1.9 15
  80.052 1.9 15
  89.0399 1.5 12
  90.0351 4.4 36
  91.0562 2 16
  102.0347 1.6 13
  105.0452 15.9 131
  113.0374 2 16
  115.0543 7.1 58
  116.0506 2.2 18
  117.0449 2.3 19
  127.0538 8.3 68
  128.0607 5.4 44
  129.0432 1.6 13
  133.04 6.8 56
  138.0477 3.2 26
  139.0543 7.5 62
  140.0495 18.5 152
  141.0686 1.8 14
  150.0467 6.3 52
  151.0541 46 380
  152.0625 111.9 925
  153.0692 28.4 234
  154.0651 3.1 25
  161.0347 11.9 98
  162.0456 1.9 15
  163.0542 31.7 262
  164.061 41.6 344
  165.0696 102.6 848
  166.0656 13.9 114
  167.0742 6.5 53
  168.0678 3.3 27
  173.0339 1.5 12
  176.0616 23.7 195
  177.0613 49 405
  178.074 74.5 616
  179.0724 30.2 249
  180.0802 26.5 219
  181.0751 1.7 14
  188.0496 3.6 29
  189.058 12.7 105
  190.0655 120.8 999
  191.0721 31 256
  192.0732 37.7 311
  193.0875 6.7 55
  194.0952 1.6 13
  203.0732 1.8 14
  204.0759 2.1 17
  205.0764 79.9 660
  206.0844 12.2 100
  207.0932 3.4 28
  216.0813 3.3 27
  217.0881 2.4 19
  218.0838 6.3 52
  219.0912 6.3 52
  226.075 1.5 12
  232.1003 1.5 12
  233.1065 2.3 19
  239.0831 1.8 14
  240.0804 1.9 15
  251.073 2.5 20
  252.0808 1.6 13
  253.0891 4.4 36
  254.0959 3.4 28
  264.0805 3.8 31
  265.0782 3.7 30
  266.0851 5.5 45
  267.0979 2 16
  277.0754 1.6 13
  278.0864 3 24
  279.0901 7.2 59
  280.0959 2.2 18
  281.1071 2.9 23
  291.0847 1.7 14
  292.091 2.1 17
  293.0946 4.7 38
  294.0814 3.5 28
  294.1057 1.3 10
  295.0927 1.3 10
  304.088 2 16
  306.1025 2.3 19
  307.1087 1.4 11
  308.0927 2 16
  322.0969 1.3 10
//