ACCESSION: MSBNK-BAFG-CSL2311093293
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-01pc-0392000000-ab84068a1fea59d46ec5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  153.0697 3.7 11
  161.0339 6.1 18
  165.0689 9.2 27
  167.0843 7.9 23
  178.0771 12.4 37
  179.0838 6.1 18
  180.0799 26 77
  189.0649 19 56
  190.0641 22.5 67
  191.0439 7.6 22
  191.0719 6.7 20
  192.0804 165.2 494
  193.0878 26.7 79
  194.0958 63.2 189
  205.0751 6.4 19
  206.0842 19.7 58
  206.1068 8.2 24
  207.0909 177.4 530
  208.1113 29.9 89
  217.0884 3.6 10
  218.0959 23.3 69
  219.0919 6.3 18
  220.0988 27.5 82
  233.1067 9 26
  234.1142 25.3 75
  235.1191 231.3 691
  262.1097 3.5 10
  263.1287 334 999
  308.119 3.4 10
  309.1026 12.7 37
  310.1106 5.9 17
  337.098 20.1 60
  338.1054 157.2 470
  339.1133 3.5 10
  349.1085 35.7 106
//