ACCESSION: MSBNK-Athens_Univ-AU213702
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 251.1536
MS$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$SPLASH: splash10-03dr-0092200000-c93d18ca0f8aace375e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0775 C10H12O3+ 4 180.0781 -3.03
  189.0653 C10H9N2O2+ 2 189.0659 -2.81
  191.0468 C12H5N3+ 4 191.0478 -5.24
  192.0798 C14H10N+ 3 192.0808 -4.93
  193.0868 C11H13O3+ 4 193.0859 4.67
  194.0955 C14H12N+ 3 194.0964 -4.87
  206.0835 C14H10N2+ 3 206.0838 -1.9
  207.0765 C10H11N2O3+ 4 207.0764 0.16
  207.09 C11H13NO3+ 3 207.089 4.7
  208.0949 C10[13]CH13NO3+ 1 208.0922 12.98
  210.0901 C12H10N4+ 4 210.09 0.61
  211.094 C7H11N6O2+ 3 211.0938 1.17
  220.0986 C15H12N2+ 3 220.0995 -3.98
  234.1136 C13H16NO3+ 3 234.1125 4.92
  235.0969 C14H11N4+ 4 235.0978 -4.05
  235.122 C16H15N2+ 3 235.123 -4.1
  236.1271 C15[13]CH15N2+ 1 236.1261 4.24
  263.1281 C16H15N4+ 4 263.1291 -4.01
  264.1312 C15[13]CH15N4+ 1 264.133 -6.87
  265.1323 C14[13]C3H15N4+ 1 265.1349 -9.81
  338.104 C20H12N5O+ 2 338.1036 1.02
  339.1083 C20H13N5O+ 3 339.1115 -9.26
  349.1063 C17H13N6O3+ 3 349.1044 5.46
  350.0906 C20H10N6O+ 3 350.0911 -1.32
  352.1065 C20H12N6O+ 3 352.1067 -0.59
  353.1115 C20H13N6O+ 4 353.1145 -8.71
  367.1171 C22H15N4O2+ 2 367.119 -5.15
  380.1388 C24H18N3O2+ 2 380.1394 -1.45
  381.1379 C23H17N4O2+ 1 381.1346 8.53
  395.1486 C24H19N4O2+ 1 395.1503 -4.08
  396.1569 C23[13]CH19N4O2+ 1 396.1533 9.09
  423.1561 C24H19N6O2+ 1 423.1564 -0.66
  424.1593 C23[13]CH19N6O2+ 1 424.1603 -2.44
  441.1673 C24H21N6O3+ 1 441.167 0.77
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  180.0775 408 17
  189.0653 440 18
  191.0468 404 17
  192.0798 788 34
  193.0868 600 25
  194.0955 988 42
  206.0835 300 12
  207.0765 1352 58
  207.09 5864 253
  208.0949 944 40
  210.0901 2008 86
  211.094 348 15
  220.0986 600 25
  234.1136 536 23
  235.0969 6264 270
  235.122 5400 233
  236.1271 928 40
  263.1281 23144 999
  264.1312 4040 174
  265.1323 456 19
  338.104 2444 105
  339.1083 744 32
  349.1063 356 15
  350.0906 616 26
  352.1065 1576 68
  353.1115 348 15
  367.1171 312 13
  380.1388 1396 60
  381.1379 552 23
  395.1486 3052 131
  396.1569 864 37
  423.1561 8892 383
  424.1593 2608 112
  441.1673 792 34
//