ACCESSION: MSBNK-BAFG-CSL2311093290
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$SPLASH: splash10-052f-0972000000-84679d1e23262ac5a55a
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  140.0492 2.9 22
  147.055 1.3 10
  151.0534 1.6 12
  152.0617 8.1 63
  153.0694 14.3 112
  161.0343 14.4 113
  163.0527 3.1 24
  164.0635 1.3 10
  165.07 35.5 279
  166.075 2.9 22
  167.0845 11.3 89
  173.0351 4.7 37
  177.0636 7 55
  178.0773 35.9 282
  179.077 9.1 71
  180.0811 47.2 371
  189.066 12.4 97
  190.0654 52.6 414
  191.0424 2.1 16
  191.0735 22.1 174
  192.0805 126.8 999
  193.0884 30.2 237
  194.096 48.1 378
  203.0733 1.5 11
  205.0762 17.3 136
  206.0839 36.2 285
  207.0922 115.7 911
  208.1119 15.4 121
  217.0874 4.8 37
  218.0964 14.3 112
  219.0918 10.8 85
  220.0989 15.5 122
  233.0705 2.2 17
  233.1082 6.4 50
  234.1157 22 173
  235.1219 69.3 545
  262.1117 1.8 14
  263.1298 65.2 513
  281.107 1.7 13
  282.0923 1.4 11
  282.1099 1.3 10
  295.0921 1.3 10
  297.1043 1.6 12
  307.0883 1.4 11
  308.0943 1.6 12
  308.1193 7.8 61
  309.1029 19.7 155
  310.1113 6.7 52
  321.0962 3.4 26
  322.0975 4.4 34
  324.1135 6.7 52
  334.1008 2.9 22
  335.0995 1.4 11
  336.0955 1.6 12
  337.0987 12.7 100
  338.1062 43.7 344
  339.117 2 15
  348.1027 4 31
  349.1071 27.7 218
//