ACCESSION: MSBNK-BAFG-CSL2311093281
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-052f-0941000000-7a420b436b2fbce8a32d
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  80.0512 1.6 10
  115.0535 2.2 14
  140.0488 5.5 36
  141.0696 1.7 11
  145.0396 1.7 11
  147.0547 1.5 9
  151.0528 4 26
  152.0613 18.2 119
  153.0696 34.8 229
  161.0339 24.2 159
  163.053 6.8 44
  164.0612 2.8 18
  165.0694 80.1 527
  166.0716 8.3 54
  167.083 16.9 111
  173.0341 8.7 57
  176.0608 2 13
  177.0589 15.1 99
  178.0768 68.8 453
  179.0733 21.2 139
  180.0803 94.5 622
  181.0766 2.4 15
  189.065 23 151
  190.0646 108.1 711
  191.0722 41.7 274
  192.0789 151.7 999
  193.0875 45.3 298
  194.0954 52.2 343
  203.0702 2.7 17
  204.0788 1.6 10
  205.075 35.4 233
  206.0834 72 474
  207.0912 130.6 860
  208.1109 13.2 86
  217.0872 7.9 52
  218.095 14.8 97
  219.0908 19.5 128
  220.0993 13.5 88
  232.0976 1.8 11
  233.0706 2.1 13
  233.1067 10 65
  234.0809 1.5 9
  234.1139 23.1 152
  235.0979 2.8 18
  235.1215 23.4 154
  263.1281 2.5 16
  267.1048 2.1 13
  279.0904 2.3 15
  280.0869 1.9 12
  281.1088 2.8 18
  282.0892 5.2 34
  282.113 2 13
  293.0931 2.2 14
  294.1026 3.6 23
  295.0845 1.9 12
  296.1158 3.1 20
  297.098 2.7 17
  306.1008 2 13
  307.0908 5 32
  308.1182 16.5 108
  309.1019 32 210
  310.1081 7.8 51
  320.1052 1.7 11
  321.0938 6.3 41
  322.0977 10.2 67
  324.112 14.3 94
  334.0949 5.7 37
  335.0828 4.2 27
  335.1032 2.2 14
  336.0895 2.4 15
  336.148 1.7 11
  337.0974 16.6 109
  338.1026 7.3 48
  348.0992 5.7 37
  349.0944 34.9 229
//