ACCESSION: MSBNK-BAFG-CSL2311093287
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0w29-0900000000-90be6df0ff66172e3996
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  51.0288 5.4 59
  65.0429 2.4 26
  74.0178 1.3 14
  75.0261 4.1 45
  76.034 1.3 14
  77.0413 12.6 139
  78.0363 7.1 78
  80.0514 0.9 9
  86.0181 1 11
  87.0245 2.6 28
  88.034 1.2 13
  89.0405 6.7 74
  90.0345 2.6 28
  91.0571 1 11
  98.0143 1 11
  99.024 1.6 17
  101.0384 2.9 32
  102.0336 1.5 16
  102.0463 5 55
  105.0449 11.6 128
  113.0389 8.8 97
  114.0454 2.8 31
  115.0541 17.1 189
  125.0386 6.1 67
  126.0464 13 144
  127.054 13 144
  128.0615 7 77
  129.0466 1 11
  137.0379 5.8 64
  138.0339 1 11
  138.0463 4.9 54
  139.0541 19.8 219
  140.0499 18.9 209
  149.039 3.8 42
  150.0465 38.1 422
  151.0546 87.2 966
  152.0624 90.1 999
  153.0577 3.7 41
  161.0383 2.3 25
  162.0468 9.4 104
  163.0546 56.6 627
  164.0564 52.7 584
  165.0698 35.7 395
  166.0639 3.6 39
  174.0479 0.9 9
  175.0521 3.7 41
  176.0623 39.2 434
  177.0588 31.1 344
  178.0663 23.1 256
  179.0721 4.8 53
  180.0829 1.6 17
  188.0498 13.5 149
  189.0572 12.6 139
  190.0653 43.3 480
  191.0674 8 88
  192.0769 3 33
  202.0649 1.1 12
  203.06 2.1 23
  204.0653 1.3 14
  205.0768 15.3 169
  214.0639 1.6 17
  217.0739 1 11
  218.0835 1.3 14
  224.0623 1.9 21
  225.0608 1.1 12
  226.0743 1.5 16
  237.0679 0.9 9
  238.0657 2.6 28
  249.0565 1.6 17
  251.0716 2.4 26
  252.0782 1.2 13
  263.0629 1.4 15
  264.0777 2.1 23
  265.0789 2.5 27
  276.0698 1.1 12
//