ACCESSION: MSBNK-Eawag-EA280453
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0a4i-0429000000-e6666ddaea6b2fec4796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0331 C7H4N2O- 1 132.0329 1.73
  133.0408 C7H5N2O- 1 133.0407 0.1
  147.0203 C7H3N2O2- 1 147.02 2.31
  161.0724 C9H9N2O- 1 161.072 2.13
  176.0226 C8H4N2O3- 1 176.0227 -0.57
  195.0823 C14H11O- 1 195.0815 3.95
  205.0614 C10H9N2O3- 2 205.0619 -2.47
  293.1083 C21H13N2- 1 293.1084 -0.45
  306.1049 C21H12N3- 2 306.1037 4.02
  309.1035 C21H13N2O- 2 309.1033 0.4
  310.1102 C19H12N5- 2 310.1098 1.29
  311.1203 C21H15N2O- 1 311.119 4.22
  324.1138 C21H14N3O- 2 324.1142 -1.34
  339.1482 C21H17N5- 1 339.1489 -2.25
  352.1472 C23H18N3O- 1 352.1455 4.78
  367.1558 C23H19N4O- 1 367.1564 -1.78
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  132.0331 59315.3 194
  133.0408 61013.9 199
  147.0203 16702.6 54
  161.0724 27916.7 91
  176.0226 24459.1 80
  195.0823 8296.3 27
  205.0614 20998.7 68
  293.1083 76107 249
  306.1049 26676.1 87
  309.1035 304900.4 999
  310.1102 32251.1 105
  311.1203 20246.5 66
  324.1138 11211.6 36
  339.1482 8359.1 27
  352.1472 11804.3 38
  367.1558 12782.6 41
//