ACCESSION: MSBNK-BAFG-CSL2311093291
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0006-0920000000-5b36bade68f09615d781
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  77.0408 6.3 44
  80.0519 1.8 12
  90.0352 2.1 14
  91.0539 2.4 17
  105.0443 7.3 51
  115.0545 3 21
  116.0491 1.5 10
  117.0455 2.6 18
  127.053 3.3 23
  128.0607 2.2 15
  129.0446 2.1 14
  133.0388 6.4 45
  139.0556 2.6 18
  140.0488 11.2 79
  141.071 2.1 14
  145.0402 2.5 17
  150.0469 1.5 10
  151.054 19.4 138
  152.0614 72.5 515
  153.069 43.8 311
  154.0649 3 21
  161.0345 30.1 214
  163.0531 16.7 118
  164.0611 19.4 138
  165.0696 115.5 821
  166.0708 12.8 91
  167.0781 12.6 89
  168.0677 3 21
  173.0355 4.6 32
  176.0618 7.1 50
  177.0598 36.1 256
  178.0761 91 647
  179.072 29.6 210
  180.0803 68.7 488
  181.0758 2.9 20
  189.0632 9.4 66
  190.0651 140.4 999
  191.0729 53.2 378
  192.0755 84.9 604
  193.0881 24.1 171
  194.0962 12.3 87
  203.0727 3 21
  205.0759 77.6 552
  206.0837 41.5 295
  207.0909 24.3 172
  208.108 2 14
  216.078 4.3 30
  217.0882 5.2 37
  218.0908 5.7 40
  219.0907 14.4 102
  220.0996 2.4 17
  232.0996 2.3 16
  233.1065 7.7 54
  234.1149 3.9 27
  239.0857 1.8 12
  254.0966 4.2 29
  265.0892 1.5 10
  266.0893 3 21
  267.0973 4.9 34
  278.082 1.4 9
  279.0891 5 35
  280.0997 3.1 22
  281.1066 6.5 46
  282.0905 3.5 24
  291.0921 1.7 12
  292.0958 2.4 17
  293.0943 7 49
  294.078 8 56
  294.1021 2.9 20
  295.088 2.2 15
  296.1174 1.8 12
  297.1008 4.2 29
  306.1048 3 21
  307.0923 5.6 39
  308.0962 11.4 81
  309.1012 10.2 72
  310.1093 2.4 17
  320.0987 2.4 17
  321.0966 5.1 36
  322.097 4.6 32
  323.1035 1.7 12
  324.1106 1.5 10
  333.0864 1.6 11
  334.0934 1.6 11
  335.1038 1.8 12
  336.0893 2 14
  337.1011 4.4 31
  348.0969 3.4 24
  349.0799 4.1 29
//