ACCESSION: MSBNK-BAFG-CSL2311093289
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-052f-0931000000-49283dcb1f2e0247d273
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  77.04 4.8 38
  80.0507 2.1 16
  91.0556 1.3 10
  105.045 3.1 24
  115.0538 3.1 24
  116.0497 1.5 11
  117.0445 2.5 19
  127.0547 1.3 10
  129.044 1.8 14
  133.0386 4.3 34
  140.0493 8 63
  141.069 1.6 12
  145.0398 2.9 23
  147.0559 1.3 10
  151.0542 9.4 74
  152.0619 37.6 298
  153.0697 43.1 341
  154.0656 1.7 13
  161.0342 31.8 252
  163.0543 11.7 92
  164.0612 7.5 59
  165.0699 105.4 836
  166.0718 9.7 76
  167.0807 18.6 147
  168.0685 2.3 18
  173.0354 6.9 54
  176.0606 3.8 30
  177.0609 24.9 197
  178.0772 89.6 710
  179.0734 25.4 201
  180.0806 99.4 788
  181.075 2.3 18
  189.0646 14.3 113
  190.0654 125.9 999
  191.0729 54.9 435
  192.0777 117.4 931
  193.0879 36.1 286
  194.096 26.4 209
  203.0721 3.2 25
  204.0804 1.3 10
  205.076 59.1 468
  206.0842 65.1 516
  207.0915 71.5 567
  208.1111 5.6 44
  216.0796 2 15
  217.0886 6.6 52
  218.0952 6.5 51
  219.0912 20.1 159
  220.1006 5.6 44
  232.099 2.7 21
  233.1059 8.9 70
  234.115 13.1 103
  235.1212 3.9 30
  254.0992 2.3 18
  266.0956 1.7 13
  267.0995 3.1 24
  279.0928 3.4 26
  280.1019 2.1 16
  281.1067 4.7 37
  282.0919 7.5 59
  292.1002 1.7 13
  293.094 5.9 46
  294.079 5.7 45
  294.1027 3.1 24
  295.0846 2.3 18
  295.1076 2.8 22
  296.1189 3.3 26
  297.1022 4.8 38
  304.0878 1.3 10
  306.102 3 23
  307.0857 4.2 33
  307.1116 2.3 18
  308.1135 19.2 152
  309.1015 18.6 147
  310.1102 6.4 50
  320.0855 1.5 11
  320.1034 1.8 14
  321.0924 7.6 60
  322.098 8.7 69
  323.1038 1.9 15
  324.1126 7.7 61
  333.0908 2.4 19
  334.0975 4.8 38
  335.086 1.7 13
  335.1079 1.5 11
  336.0888 2.1 16
  337.0999 9.4 74
  348.1014 8.2 65
  349.0896 14.8 117
//