ACCESSION: MSBNK-Athens_Univ-AU213704
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2137

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$EXACT_MASS: 440.1596885
CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
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$LINK: CHEBI 3347
CH$LINK: KEGG C07468
CH$LINK: PUBCHEM CID:2541
CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2445
CH$LINK: COMPTOX DTXSID0022725

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 251.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0a4l-0982000000-48b2e463d5df0f082d64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0489 C10H6N+ 2 140.0495 -4.37
  152.0619 C12H8+ 1 152.0621 -1.14
  153.0689 C12H9+ 2 153.0699 -6.35
  154.0702 C5H8N5O+ 1 154.0723 -14.12
  161.0344 C8H5N2O2+ 2 161.0346 -0.97
  163.053 C13H7+ 2 163.0542 -7.23
  165.069 C13H9+ 2 165.0699 -5.35
  166.0735 C8H10N2O2+ 2 166.0737 -0.81
  167.0716 C12H9N+ 3 167.073 -7.95
  167.0832 C8H11N2O2+ 3 167.0815 10.38
  173.0347 C9H5N2O2+ 2 173.0346 0.92
  177.0557 C10H9O3+ 3 177.0546 6.34
  178.0773 C14H10+ 1 178.0777 -2.14
  179.0447 C8H7N2O3+ 3 179.0451 -2.39
  179.0818 C9H11N2O2+ 2 179.0815 1.42
  180.0798 C13H10N+ 3 180.0808 -5.26
  181.0836 C6H9N6O+ 3 181.0832 2.12
  189.0636 C8H7N5O+ 2 189.0645 -4.78
  190.0639 C14H8N+ 3 190.0651 -6.41
  191.0707 C11H11O3+ 4 191.0703 2.3
  192.069 C13H8N2+ 2 192.0682 4.4
  192.0796 C14H10N+ 3 192.0808 -5.98
  193.0861 C11H13O3+ 4 193.0859 1.1
  194.0955 C14H12N+ 3 194.0964 -4.66
  195.096 C7H11N6O+ 1 195.0989 -14.7
  205.075 C14H9N2+ 3 205.076 -4.81
  206.0826 C14H10N2+ 3 206.0838 -5.87
  207.0909 C14H11N2+ 3 207.0917 -3.7
  208.0766 C14H10NO+ 2 208.0757 4.23
  208.0939 C13[13]CH11N2+ 1 208.0956 -7.89
  209.0999 C9H13N4O2+ 2 209.1033 -16.03
  209.1134 C8H13N6O+ 3 209.1145 -5.34
  210.0906 C12H10N4+ 3 210.09 2.65
  211.0942 C7H11N6O2+ 3 211.0938 1.93
  217.0864 C13H13O3+ 4 217.0859 2.09
  218.0955 C16H12N+ 3 218.0964 -4.06
  219.0906 C15H11N2+ 3 219.0917 -5.06
  220.0993 C15H12N2+ 3 220.0995 -0.85
  233.1103 C16H13N2+ 2 233.1073 12.71
  234.1145 C16H14N2+ 3 234.1151 -2.82
  235.097 C14H11N4+ 4 235.0978 -3.55
  235.1229 C16H15N2+ 3 235.123 -0.43
  236.1233 C11H16N4O2+ 2 236.1268 -14.77
  263.131 C18H17NO+ 3 263.1305 2.17
  308.1207 C23H16O+ 4 308.1196 3.73
  309.1037 C21H13N2O+ 4 309.1022 4.81
  310.1076 C21H14N2O+ 3 310.1101 -7.82
  310.1161 C21H14N2O+ 4 310.1101 19.33
  322.0997 C23H14O2+ 5 322.0988 2.74
  324.1166 C23H16O2+ 4 324.1145 6.43
  337.0976 C22H13N2O2+ 2 337.0972 1.34
  338.1112 C16H14N6O3+ 4 338.1122 -2.83
  349.1075 C22H13N4O+ 3 349.1084 -2.59
  350.0912 C20H10N6O+ 3 350.0911 0.46
  351.0984 C20H11N6O+ 3 351.0989 -1.24
  352.1066 C20H12N6O+ 3 352.1067 -0.25
  353.1113 C20H13N6O+ 4 353.1145 -9.14
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  140.0489 420 31
  152.0619 1000 74
  153.0689 1392 103
  154.0702 304 22
  161.0344 760 56
  163.053 332 24
  165.069 2760 205
  166.0735 660 49
  167.0716 328 24
  167.0832 424 31
  173.0347 700 52
  177.0557 500 37
  178.0773 2820 209
  179.0447 744 55
  179.0818 1216 90
  180.0798 5948 442
  181.0836 676 50
  189.0636 924 68
  190.0639 5572 414
  191.0707 2248 167
  192.069 1928 143
  192.0796 4020 298
  193.0861 2544 189
  194.0955 3980 296
  195.096 784 58
  205.075 1248 92
  206.0826 4496 334
  207.0909 13432 999
  208.0766 504 37
  208.0939 2068 153
  209.0999 400 29
  209.1134 320 23
  210.0906 5492 408
  211.0942 968 71
  217.0864 388 28
  218.0955 836 62
  219.0906 904 67
  220.0993 1228 91
  233.1103 564 41
  234.1145 1440 107
  235.097 1124 83
  235.1229 3484 259
  236.1233 672 49
  263.131 568 42
  308.1207 464 34
  309.1037 1208 89
  310.1076 560 41
  310.1161 508 37
  322.0997 300 22
  324.1166 324 24
  337.0976 748 55
  338.1112 616 45
  349.1075 832 61
  350.0912 900 66
  351.0984 640 47
  352.1066 3296 245
  353.1113 960 71
//