ACCESSION: MSBNK-Athens_Univ-AU213753
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2016.02.27
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 NEGATIVE
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 4.686 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 439.1495
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
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$SPLASH: splash10-0bu0-0916000000-066da93a95b0b10a64f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.032 C5H2N5- 3 132.0316 3.26
  133.0404 C7H5N2O- 2 133.0407 -2.58
  161.0719 C9H9N2O- 3 161.072 -1.12
  205.0606 C8H7N5O2- 3 205.0605 0.21
  309.1023 C19H11N5- 3 309.102 0.9
  310.1105 C21H14N2O- 3 310.1112 -1.98
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  132.032 656 650
  133.0404 664 658
  161.0719 464 459
  205.0606 388 384
  309.1023 1008 999
  310.1105 348 344
//