ACCESSION: MSBNK-BAFG-CSL2311093283
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w29-1900000000-1e1af294ba34124fbc88
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  65.0419 3.6 47
  74.0181 3.8 49
  75.0259 7.8 102
  76.0347 2.8 36
  77.0417 16.1 211
  78.0362 5.9 77
  78.049 2.7 35
  80.0513 0.9 11
  86.0168 1.5 19
  87.0246 6 78
  88.0213 1.3 17
  88.0341 2.2 28
  89.0401 10.6 139
  90.0354 2 26
  91.0563 1.4 18
  98.0157 3.8 49
  99.0236 3.8 49
  100.0309 2.4 31
  101.0391 5.2 68
  102.0463 6.2 81
  105.046 6.1 80
  111.0229 1.4 18
  113.0383 12.6 165
  114.0338 2.4 31
  114.0465 2 26
  115.0547 15.1 198
  116.0494 0.8 10
  123.0226 1.3 17
  124.0315 1.3 17
  125.039 5.8 76
  126.0469 18.9 248
  127.0546 9.9 129
  128.0503 1.8 23
  128.0627 3.1 40
  137.0384 8.7 114
  138.0452 6.3 82
  139.0545 19.8 259
  140.0498 14.8 194
  149.0384 5.7 74
  150.0471 58.2 764
  151.0554 76.1 999
  152.0624 48.1 631
  153.0585 3 39
  161.0392 4.6 60
  162.0472 10 131
  163.0551 57.3 752
  164.0555 36.2 475
  165.0464 1 13
  165.0706 17.4 228
  166.0654 1.2 15
  174.0462 2 26
  175.0502 4.8 63
  176.0624 28.2 370
  177.0578 19.8 259
  178.0655 10.2 133
  179.0625 0.8 10
  187.053 1.4 18
  188.0501 14.8 194
  189.0588 8.1 106
  190.0657 18 236
  191.0723 2.2 28
  201.0614 0.8 10
  202.0624 1 13
  203.0607 1.2 15
  205.0758 2.8 36
  214.0642 0.9 11
  224.0625 1.8 23
  225.0592 1.4 18
  226.0745 1.4 18
  238.0673 2.1 27
  239.0625 0.8 10
  249.0583 1 13
  251.0715 1.1 14
  262.0671 0.9 11
  264.0719 1.1 14
  265.0802 1 13
//