ACCESSION: MSBNK-BAFG-CSL2311093294
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-0900000000-0076c62fab436a96c6c7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  65.0415 1.9 17
  75.0245 3 28
  77.0406 13.1 122
  78.0366 6.6 61
  87.024 1.5 14
  89.0395 4.2 39
  90.0339 3.8 35
  91.0548 1.7 15
  99.0233 1.3 12
  101.038 2.8 26
  102.0341 1.1 10
  102.045 3.1 29
  105.0448 14.3 134
  113.0377 6.5 60
  114.0444 2.4 22
  115.0541 13.5 126
  116.0485 2 18
  125.0381 3.6 33
  126.0463 8.7 81
  127.0537 13.8 129
  128.0486 1.6 14
  128.0615 6.5 60
  133.0378 1.4 13
  137.0378 4.3 40
  138.0456 5.6 52
  139.0544 13.9 130
  140.0488 22.5 210
  149.0379 2.5 23
  150.046 29.2 273
  151.0539 80.8 757
  152.0615 106.6 999
  153.0602 11.2 104
  154.0633 1.6 14
  161.0359 1.7 15
  162.0456 7.4 69
  163.0537 54.9 514
  164.0561 52 487
  165.0693 47.6 446
  166.0641 4.1 38
  167.0704 1.5 14
  168.0683 1.2 11
  175.0496 2.7 25
  176.0612 37.2 348
  177.059 38.3 358
  178.0657 34.8 326
  179.0699 8.1 75
  180.0792 2.5 23
  188.0491 11.3 105
  189.0575 12.6 118
  190.0649 57.7 540
  191.0704 11.4 106
  192.073 5.6 52
  203.064 1.8 16
  204.0698 3.1 29
  205.0752 24.8 232
  214.0611 1.3 12
  216.0784 1.6 14
  218.0829 2.5 23
  224.06 1.1 10
  225.0703 1.1 10
  231.0913 1.1 10
  238.0643 2.3 21
  239.0794 1.4 13
  240.0805 2.1 19
  251.0731 3.9 36
  252.0789 1.4 13
  253.0837 2.3 21
  262.0647 1.2 11
  264.0799 2.4 22
  265.0745 3.1 29
  266.0861 2 18
  276.07 1.4 13
  277.0746 1.4 13
  278.0871 1.3 12
  279.0919 1.9 17
//