ACCESSION: MSBNK-BAFG-CSL2311093286
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0w29-0900000000-53bda0ea11171014ae24
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  51.0287 7 82
  65.0429 2.3 27
  74.0172 2.6 30
  75.0251 4.2 49
  75.0369 1.2 14
  76.0326 2.1 24
  77.0409 13.8 162
  78.0357 6.4 75
  80.052 1.3 15
  86.0162 1.1 12
  87.0244 3.9 45
  88.0327 1 11
  89.0397 9 106
  90.0345 1.6 18
  90.0476 1.2 14
  91.056 0.9 10
  98.0159 1.9 22
  99.0224 3 35
  100.0312 1.2 14
  101.0392 3.9 45
  102.0342 1.4 16
  102.0462 5.6 66
  105.0444 8.3 97
  111.0234 1.3 15
  113.0382 10.4 122
  114.0325 2.7 31
  114.0448 1.8 21
  115.0536 14.7 173
  116.0511 1.3 15
  123.0244 0.9 10
  124.029 0.9 10
  125.038 7.7 90
  126.0465 15.2 179
  127.0539 11.5 135
  128.0482 1.7 20
  128.0613 4.6 54
  137.0378 8.2 96
  138.0329 1.7 20
  138.046 3.8 44
  139.0538 21 247
  140.0491 17.3 204
  149.0379 4.8 56
  150.0458 46.1 543
  151.0541 84.7 999
  152.0617 65.6 773
  153.0572 7.1 83
  161.0371 2.7 31
  162.0459 10.7 126
  163.0538 57.3 675
  164.0548 43.9 517
  165.0453 1.1 12
  165.069 22.4 264
  166.0633 2.5 29
  174.0438 1.3 15
  175.0477 4.8 56
  176.0607 35.3 416
  177.0571 24.8 292
  178.0647 14 165
  179.0666 2.4 28
  180.0762 0.9 10
  187.0513 1.2 14
  188.0486 15 176
  189.0578 10.6 125
  190.065 28.8 339
  191.0683 4.1 48
  192.0718 1.5 17
  201.0556 0.9 10
  203.0625 2 23
  205.0753 6.9 81
  214.0649 1.1 12
  216.0736 1 11
  218.0835 1 11
  224.0607 0.9 10
  225.0648 1.3 15
  226.0717 1.7 20
  237.0623 0.9 10
  238.066 1.9 22
  239.0637 1.4 16
  249.0544 1.3 15
  251.072 2.6 30
  263.0565 1 11
  264.0758 1.3 15
  265.0747 1.6 18
//