ACCESSION: MSBNK-Eawag-EA280460
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2804

CH$NAME: Candesartan
CH$NAME: 2-ethoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₆O₃
CH$EXACT_MASS: 440.1597
CH$SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 439.1519
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-053r-0934000000-07766836cd4310e3c144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0328 C7H4N2O- 1 132.0329 -0.46
  133.0407 C7H5N2O- 1 133.0407 -0.42
  147.0203 C7H3N2O2- 1 147.02 2.1
  161.0718 C9H9N2O- 1 161.072 -1.22
  176.0228 C8H4N2O3- 1 176.0227 0.56
  190.0659 C14H8N- 1 190.0662 -1.44
  195.0823 C14H11O- 1 195.0815 3.85
  205.0626 C10H9N2O3- 1 205.0619 3.53
  281.1082 C20H13N2- 1 281.1084 -0.97
  292.0997 C21H12N2- 1 292.1006 -2.97
  293.1081 C21H13N2- 1 293.1084 -0.96
  306.1027 C21H12N3- 1 306.1037 -3.14
  309.1029 C21H13N2O- 2 309.1033 -1.51
  324.1151 C21H14N3O- 2 324.1142 2.57
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  132.0328 54464.9 999
  133.0407 53090.2 973
  147.0203 12610.2 231
  161.0718 11948.2 219
  176.0228 5548 101
  190.0659 5594.3 102
  195.0823 3796.4 69
  205.0626 7407.7 135
  281.1082 5020.9 92
  292.0997 8889.1 163
  293.1081 29783.2 546
  306.1027 8798.4 161
  309.1029 49902.3 915
  324.1151 7297.7 133
//