ACCESSION: MSBNK-Athens_Univ-AU213705
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0a4l-0941000000-960f676aef7b7f30eb65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0497 C10H6N+ 1 140.0495 1.56
  152.0614 C12H8+ 1 152.0621 -4.46
  153.068 C12H9+ 2 153.0699 -12.43
  154.0705 C5H8N5O+ 1 154.0723 -12.19
  161.0333 C6H3N5O+ 2 161.0332 0.34
  163.0527 C13H7+ 2 163.0542 -9.23
  164.0609 C13H8+ 2 164.0621 -7.29
  165.0693 C13H9+ 1 165.0699 -3.36
  166.072 C6H8N5O+ 2 166.0723 -1.78
  167.0709 C9H11O3+ 4 167.0703 3.48
  167.0844 C13H11+ 2 167.0855 -6.46
  168.0669 C11H8N2+ 3 168.0682 -7.78
  169.0634 C10H7N3+ 3 169.0634 -0.52
  173.0356 C9H5N2O2+ 3 173.0346 6.09
  177.0566 C13H7N+ 3 177.0573 -3.76
  177.0681 C14H9+ 2 177.0699 -9.97
  178.0768 C14H10+ 2 178.0777 -5.04
  179.0439 C6H5N5O2+ 2 179.0438 0.89
  179.0775 C7H9N5O+ 1 179.0802 -14.87
  180.0798 C13H10N+ 3 180.0808 -5.37
  181.0827 C12[13]CH10N+ 1 181.0847 -11.16
  182.0852 C12H10N2+ 1 182.0838 7.55
  189.0637 C8H7N5O+ 2 189.0645 -4.37
  191.0712 C11H11O3+ 4 191.0703 4.86
  192.0795 C14H10N+ 3 192.0808 -6.43
  193.0863 C11H13O3+ 4 193.0859 1.77
  194.0953 C14H12N+ 3 194.0964 -5.91
  195.0978 C7H11N6O+ 3 195.0989 -5.42
  196.0738 C11H8N4+ 4 196.0743 -2.57
  205.0751 C14H9N2+ 3 205.076 -4.71
  206.0825 C11H12NO3+ 3 206.0812 6.44
  207.0904 C14H11N2+ 3 207.0917 -6.09
  208.0774 C14H10NO+ 2 208.0757 8.36
  208.0945 C13[13]CH11N2+ 1 208.0956 -4.95
  208.1124 C15H14N+ 2 208.1121 1.58
  210.0907 C14H12NO+ 3 210.0913 -2.83
  211.0943 C7H11N6O2+ 3 211.0938 2.42
  217.0925 C10H11N5O+ 2 217.0958 -15.14
  218.0945 C13H14O3+ 4 218.0937 3.39
  219.0906 C15H11N2+ 3 219.0917 -4.77
  220.0988 C15H12N2+ 3 220.0995 -3.27
  233.1071 C16H13N2+ 3 233.1073 -1.03
  234.1159 C16H14N2+ 2 234.1151 3.37
  235.1202 C13H17NO3+ 3 235.1203 -0.22
  236.1281 C13H18NO3+ 3 236.1281 0.1
  308.0969 C21H12N2O+ 4 308.0944 8.03
  308.117 C21H14N3+ 4 308.1182 -3.92
  309.1037 C21H13N2O+ 4 309.1022 4.79
  310.1097 C21H14N2O+ 3 310.1101 -1.33
  322.1003 C23H14O2+ 4 322.0988 4.68
  324.1148 C23H16O2+ 4 324.1145 1.12
  337.0973 C22H13N2O2+ 2 337.0972 0.3
  348.1018 C24H14NO2+ 3 348.1019 -0.23
  349.0851 C22H11N3O2+ 3 349.0846 1.54
  349.1062 C17H13N6O3+ 3 349.1044 5.15
  350.0921 C22H12N3O2+ 3 350.0924 -0.73
  351.1011 C24H15O3+ 3 351.1016 -1.34
  352.1071 C20H12N6O+ 3 352.1067 1.02
  353.1119 C20H13N6O+ 3 353.1145 -7.52
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  140.0497 376 43
  152.0614 2168 252
  153.068 2696 314
  154.0705 568 66
  161.0333 1448 168
  163.0527 956 111
  164.0609 388 45
  165.0693 5140 598
  166.072 1104 128
  167.0709 368 42
  167.0844 1168 136
  168.0669 304 35
  169.0634 436 50
  173.0356 656 76
  177.0566 888 103
  177.0681 816 95
  178.0768 5588 650
  179.0439 1108 129
  179.0775 1088 126
  180.0798 8128 946
  181.0827 1036 120
  182.0852 340 39
  189.0637 548 63
  191.0712 5044 587
  192.0795 4836 563
  193.0863 2540 295
  194.0953 3048 355
  195.0978 592 68
  196.0738 564 65
  205.0751 3560 414
  206.0825 5844 680
  207.0904 8576 999
  208.0774 400 46
  208.0945 1012 117
  208.1124 428 49
  210.0907 2436 283
  211.0943 652 75
  217.0925 568 66
  218.0945 480 55
  219.0906 1060 123
  220.0988 948 110
  233.1071 500 58
  234.1159 1572 183
  235.1202 1228 143
  236.1281 300 34
  308.0969 312 36
  308.117 624 72
  309.1037 1064 123
  310.1097 480 55
  322.1003 404 47
  324.1148 728 84
  337.0973 396 46
  348.1018 360 41
  349.0851 360 41
  349.1062 704 82
  350.0921 420 48
  351.1011 428 49
  352.1071 1368 159
  353.1119 568 66
//