ACCESSION: MSBNK-Athens_Univ-AU213707
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.632 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 441.1702
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-03dl-0060900000-04ca396b93ac62f39767
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  207.078 C13H9N3+ 4 207.0791 -5.23
  207.0926 C14H11N2+ 3 207.0917 4.61
  235.0992 C16H13NO+ 4 235.0992 0.22
  235.124 C16H15N2+ 3 235.123 4.34
  263.131 C18H17NO+ 4 263.1305 2.15
  264.1336 C13H18N3O3+ 4 264.1343 -2.43
  265.137 C12[13]CH18N3O3+ 1 265.1382 -4.4
  338.1071 C22H14N2O2+ 3 338.105 6.31
  395.1534 C24H19N4O2+ 2 395.1503 7.91
  413.1392 C22H17N6O3+ 2 413.1357 8.56
  413.1638 C24H21N4O3+ 2 413.1608 7.22
  423.1598 C24H19N6O2+ 1 423.1564 8.03
  424.1624 C24H20N6O2+ 1 424.1642 -4.31
  425.1652 C23[13]CH20N6O2+ 1 425.1681 -6.87
  441.1706 C24H21N6O3+ 1 441.167 8.15
  442.1733 C23[13]CH21N6O3+ 1 442.1709 5.52
  443.1758 C22[13]C2H21N6O3+ 1 443.1742 3.54
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  207.078 2384 5
  207.0926 10896 25
  235.0992 8064 19
  235.124 8028 19
  263.131 420484 999
  264.1336 63220 150
  265.137 4912 11
  338.1071 2640 6
  395.1534 3612 8
  413.1392 2564 6
  413.1638 3056 7
  423.1598 179424 426
  424.1624 47100 111
  425.1652 6260 14
  441.1706 367336 872
  442.1733 86652 205
  443.1758 11452 27
//