ACCESSION: MSBNK-CASMI_2016-SM818251
RECORD_TITLE: Candesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8182

CH$NAME: Candesartan
CH$NAME: 2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₆O₃
CH$EXACT_MASS: 440.15969
CH$SMILES: CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
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 145040-37-5
CH$LINK: CHEBI 3347
CH$LINK: KEGG C07468
CH$LINK: PUBCHEM CID:2541
CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2445
CH$LINK: COMPTOX DTXSID0022725

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.262 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 439.1522
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-053i-0829800000-75336f6b69959f06951d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0327 C7H4N2O- 1 132.0329 -1.43
  133.0406 C7H5N2O- 1 133.0407 -1.22
  145.0406 C8H5N2O- 1 145.0407 -0.75
  147.0199 C7H3N2O2- 1 147.02 -0.5
  161.072 C9H9N2O- 1 161.072 -0.16
  165.071 C13H9- 1 165.071 -0.11
  176.0227 C8H4N2O3- 1 176.0227 -0.16
  177.0305 C8H5N2O3- 1 177.0306 -0.62
  178.0661 C13H8N- 1 178.0662 -0.65
  190.0661 C14H8N- 1 190.0662 -0.58
  193.0771 C13H9N2- 1 193.0771 0.04
  195.0817 C14H11O- 1 195.0815 0.84
  205.0618 C10H9N2O3- 1 205.0619 -0.17
  206.0849 C14H10N2- 1 206.0849 -0.11
  266.0976 C20H12N- 1 266.0975 0.15
  281.1084 C20H13N2- 1 281.1084 -0.09
  291.093 C21H11N2- 1 291.0928 0.86
  292.1007 C21H12N2- 1 292.1006 0.28
  293.1084 C21H13N2- 1 293.1084 0.02
  295.0873 C20H11N2O- 2 295.0877 -1.29
  297.1033 C20H13N2O- 2 297.1033 -0.14
  305.0955 C21H11N3- 1 305.0958 -1.11
  306.1037 C21H12N3- 2 306.1037 0.05
  307.0876 C21H11N2O- 2 307.0877 -0.37
  308.096 C21H12N2O- 1 308.0955 1.68
  309.1032 C21H13N2O- 2 309.1033 -0.34
  310.1112 C21H14N2O- 2 310.1112 0.21
  311.1192 C21H15N2O- 1 311.119 0.76
  321.1154 C23H15NO- 2 321.1159 -1.56
  322.0984 C21H12N3O- 3 322.0986 -0.44
  323.1063 C21H13N3O- 3 323.1064 -0.19
  324.1141 C21H14N3O- 3 324.1142 -0.33
  337.1123 C23H15NO2- 1 337.1108 4.36
  339.1247 C21H15N4O- 1 339.1251 -1.14
  339.1471 C18H19N4O3- 1 339.1463 2.43
  352.1456 C23H18N3O- 2 352.1455 0.31
  354.101 C22H14N2O3- 2 354.101 -0.07
  367.1564 C23H19N4O- 1 367.1564 0.04
  368.104 C22H14N3O3- 2 368.1041 -0.29
  395.1633 C23H19N6O- 1 395.1626 1.7
  396.1351 C24H18N3O3- 2 396.1354 -0.7
  411.122 C22H15N6O3- 1 411.1211 2.07
  411.146 C24H19N4O3- 1 411.1463 -0.61
  439.1524 C24H19N6O3- 1 439.1524 -0.13
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  132.0327 1191445.6 412
  133.0406 1018505.3 352
  145.0406 42312.6 14
  147.0199 242100.1 83
  161.072 195426.5 67
  165.071 37881.3 13
  176.0227 146596.3 50
  177.0305 69446 24
  178.0661 18515.6 6
  190.0661 90542.1 31
  193.0771 5038.6 1
  195.0817 15085.4 5
  205.0618 106290.6 36
  206.0849 50755.1 17
  266.0976 13338 4
  281.1084 139440.4 48
  291.093 4607.4 1
  292.1007 108325.3 37
  293.1084 393508.2 136
  295.0873 6170.9 2
  297.1033 4372.1 1
  305.0955 6631.3 2
  306.1037 161726.8 55
  307.0876 22943.1 7
  308.096 15473.7 5
  309.1032 2211738.2 764
  310.1112 113661.9 39
  311.1192 88215.5 30
  321.1154 5397.1 1
  322.0984 5407.2 1
  323.1063 23362.1 8
  324.1141 158402.2 54
  337.1123 3589.4 1
  339.1247 23813.8 8
  339.1471 4745.8 1
  352.1456 25968.7 8
  354.101 182064.4 62
  367.1564 40014.2 13
  368.104 20934.9 7
  395.1633 22235.7 7
  396.1351 74493.6 25
  411.122 9184.9 3
  411.146 133912 46
  439.1524 2888365.5 999
//