ACCESSION: MSBNK-BAFG-CSL2311093284
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-052f-0972000000-35f3634ed77839781e06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  140.0487 3.4 15
  152.0609 7.6 35
  153.0696 13 60
  161.0342 15.9 74
  163.0537 2.7 12
  165.0697 40.6 189
  166.0728 3.1 14
  167.0841 16.5 77
  173.0338 6.1 28
  177.0644 6.5 30
  178.0767 42.3 197
  179.08 11.3 52
  180.0804 71.8 335
  189.0653 27.3 127
  190.0645 75.2 351
  191.0737 25.5 119
  192.0802 196.1 915
  193.0881 41.7 194
  194.0958 82.5 385
  203.0741 2.4 11
  205.075 17.6 82
  206.084 54.4 253
  207.0917 214 999
  208.111 25.7 119
  217.0886 6.8 31
  218.0956 22.7 105
  219.0919 13.9 64
  220.0991 23.1 107
  232.098 2.4 11
  233.0738 2.7 12
  233.1059 8.9 41
  234.1144 31.6 147
  235.1221 101.4 473
  263.1288 32.4 151
  308.1181 8.7 40
  309.1026 30.5 142
  310.1088 12.7 59
  321.0998 4.6 21
  322.097 5.6 26
  324.1117 8.9 41
  334.0984 4.3 20
  335.0901 2.7 12
  337.098 21.7 101
  338.1051 48.8 227
  339.1203 2.8 13
  348.0995 4 18
  349.1081 38.7 180
//