ACCESSION: MSBNK-BAFG-CSL2311093280
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0f96-0920000000-4aff2997b062368f2202
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  77.0414 8.4 64
  78.0358 1.8 13
  80.0514 2.4 18
  90.0352 3.5 27
  91.0555 2 15
  105.045 11.5 88
  115.0542 5.8 44
  116.0495 1.8 13
  117.0429 3.5 27
  127.0541 6 46
  128.0608 2.7 20
  129.0452 1.5 11
  133.0387 7.2 55
  138.0449 1.3 10
  139.0534 5.8 44
  140.0492 12.9 99
  141.0655 2.7 20
  145.0385 1.7 13
  150.0456 3.8 29
  151.0542 29.3 226
  152.0621 95 732
  153.0697 38.5 297
  154.0649 3 23
  161.0347 19.7 151
  163.0537 25.7 198
  164.0608 28.6 220
  165.0697 108.6 837
  166.0695 10.8 83
  167.0755 8.2 63
  168.0684 2.7 20
  173.0342 3.5 27
  176.062 14.3 110
  177.0618 46.6 359
  178.0758 83.4 643
  179.0726 30.6 236
  180.0808 43.4 334
  181.0761 2 15
  188.0493 1.9 14
  189.0594 10.4 80
  190.0655 129.5 999
  191.0733 37.1 286
  192.0743 58.2 448
  193.0881 15.8 121
  194.0959 5 38
  202.0667 1.4 10
  203.0722 2.4 18
  204.0795 1.4 10
  205.076 83.9 647
  206.0838 24.2 186
  207.0916 9.4 72
  216.0819 3.7 28
  217.0874 3.6 27
  218.0836 5.7 43
  219.0912 12.4 95
  232.1015 1.6 12
  233.1071 4.4 33
  234.1139 1.5 11
  239.0853 1.6 12
  240.082 1.7 13
  251.0762 1.3 10
  252.0783 1.8 13
  253.0893 3.3 25
  254.0946 4 30
  264.0797 2.7 20
  265.0786 2 15
  266.0861 4.7 36
  267.0986 3.6 27
  278.083 2.3 17
  279.0915 6.5 50
  280.099 3.6 27
  281.1067 3.5 27
  282.0937 3.2 24
  292.0967 2.7 20
  293.095 7.4 57
  294.0785 6.8 52
  294.1033 2 15
  295.0865 2.3 17
  304.0875 1.7 13
  306.1023 3.2 24
  307.087 1.5 11
  307.1109 2.4 18
  308.094 5.1 39
  309.1061 2.7 20
  320.0842 2.7 20
  321.0906 2.7 20
  322.0967 3.4 26
  333.0897 1.6 12
  348.0956 2 15
//