ACCESSION: MSBNK-Athens_Univ-AU213703
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 251.1541
MS$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$SPLASH: splash10-06rl-0392000000-c3ccc11e70e6108541a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0693 C12H9+ 1 153.0699 -4.06
  161.0341 C8H5N2O2+ 2 161.0346 -2.83
  165.0693 C13H9+ 1 165.0699 -3.7
  167.0835 C13H11+ 2 167.0855 -11.83
  178.0764 C14H10+ 2 178.0777 -7.22
  179.043 C6H5N5O2+ 2 179.0438 -4.09
  179.0842 C14H11+ 2 179.0855 -7.2
  180.0796 C13H10N+ 3 180.0808 -6.52
  181.085 C8H11N3O2+ 4 181.0846 2.54
  189.0655 C10H9N2O2+ 2 189.0659 -2.03
  190.0639 C14H8N+ 3 190.0651 -6.61
  191.0441 C7H5N5O2+ 3 191.0438 1.86
  191.071 C11H11O3+ 4 191.0703 3.67
  192.079 C11H12O3+ 4 192.0781 4.47
  193.0869 C11H13O3+ 4 193.0859 4.97
  194.095 C11H14O3+ 3 194.0937 6.64
  195.0983 C7H11N6O+ 3 195.0989 -3.22
  205.076 C14H9N2+ 3 205.076 -0.19
  206.0828 C14H10N2+ 3 206.0838 -5.17
  207.0907 C14H11N2+ 3 207.0917 -4.85
  208.0937 C13[13]CH11N2+ 1 208.0956 -8.81
  208.1107 C12H16O3+ 4 208.1094 6.35
  209.0987 C15H13O+ 2 209.0961 12.53
  209.1126 C8H13N6O+ 2 209.1145 -9.3
  210.0901 C12H10N4+ 4 210.09 0.41
  211.0939 C7H11N6O2+ 3 211.0938 0.59
  218.0954 C16H12N+ 4 218.0964 -4.91
  219.0924 C15H11N2+ 2 219.0917 3.35
  220.0988 C15H12N2+ 3 220.0995 -3.36
  233.1072 C16H13N2+ 3 233.1073 -0.56
  234.1159 C16H14N2+ 2 234.1151 3.4
  235.0974 C14H11N4+ 4 235.0978 -1.83
  235.1224 C16H15N2+ 3 235.123 -2.28
  236.0997 C9H12N6O2+ 2 236.1016 -8.16
  236.1257 C15[13]CH15N2+ 1 236.1269 -5.16
  263.1285 C16H15N4+ 4 263.1291 -2.51
  264.1335 C15[13]CH15N4+ 1 264.133 1.83
  309.1064 C15H13N6O2+ 4 309.1095 -9.87
  310.111 C21H14N2O+ 3 310.1101 2.9
  337.0981 C22H13N2O2+ 3 337.0972 2.7
  338.1028 C20H12N5O+ 2 338.1036 -2.47
  339.1107 C20H13N5O+ 2 339.1115 -2.29
  349.1067 C22H13N4O+ 3 349.1084 -4.84
  350.0931 C24H14O3+ 3 350.0937 -1.71
  351.0976 C20H11N6O+ 3 351.0989 -3.78
  352.1073 C20H12N6O+ 3 352.1067 1.67
  367.1219 C24H17NO3+ 2 367.1203 4.27
  380.1403 C24H18N3O2+ 2 380.1394 2.53
  381.1401 C23H17N4O2+ 3 381.1346 14.46
  395.1476 C24H19N4O2+ 1 395.1503 -6.64
  396.1531 C24H20N4O2+ 2 396.1581 -12.64
  423.1561 C24H19N6O2+ 1 423.1564 -0.72
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  153.0693 376 29
  161.0341 316 24
  165.0693 760 59
  167.0835 556 43
  178.0764 1520 118
  179.043 528 41
  179.0842 324 25
  180.0796 2812 218
  181.085 416 32
  189.0655 940 73
  190.0639 2000 155
  191.0441 532 41
  191.071 832 64
  192.079 2904 225
  193.0869 1868 145
  194.095 3996 310
  195.0983 580 45
  205.076 392 30
  206.0828 1504 116
  207.0907 12848 999
  208.0937 2128 165
  208.1107 1280 99
  209.0987 488 37
  209.1126 548 42
  210.0901 5312 413
  211.0939 680 52
  218.0954 1104 85
  219.0924 584 45
  220.0988 1308 101
  233.1072 312 24
  234.1159 1052 81
  235.0974 4084 317
  235.1224 7024 546
  236.0997 756 58
  236.1257 1472 114
  263.1285 5684 441
  264.1335 912 70
  309.1064 408 31
  310.111 332 25
  337.0981 404 31
  338.1028 2152 167
  339.1107 556 43
  349.1067 1008 78
  350.0931 1560 121
  351.0976 624 48
  352.1073 3988 310
  367.1219 848 65
  380.1403 1176 91
  381.1401 464 36
  395.1476 1484 115
  396.1531 768 59
  423.1561 820 63
//