ACCESSION: MSBNK-Eawag-EA280451
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0a4i-0009000000-3f09ac2e45a45cf51567
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0331 C7H4N2O- 1 132.0329 1.5
  133.0407 C7H5N2O- 1 133.0407 -0.27
  161.0722 C9H9N2O- 1 161.072 1.26
  176.0226 C8H4N2O3- 1 176.0227 -0.91
  177.0302 C8H5N2O3- 1 177.0306 -2.29
  205.0618 C10H9N2O3- 1 205.0619 -0.08
  293.1084 C21H13N2- 1 293.1084 -0.11
  306.1048 C21H12N3- 2 306.1037 3.62
  309.1032 C21H13N2O- 2 309.1033 -0.44
  310.1105 C19H12N5- 2 310.1098 2.13
  311.1196 C21H15N2O- 1 311.119 1.81
  324.1129 C21H14N3O- 2 324.1142 -4
  352.1457 C23H18N3O- 2 352.1455 0.47
  354.1007 C22H14N2O3- 2 354.101 -0.91
  367.156 C23H19N4O- 1 367.1564 -1.05
  395.1625 C23H19N6O- 1 395.1626 -0.18
  396.1352 C24H18N3O3- 2 396.1354 -0.42
  411.147 C24H19N4O3- 1 411.1463 1.84
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  132.0331 54598.6 6
  133.0407 85795.8 9
  161.0722 46606.8 5
  176.0226 95834.4 11
  177.0302 42222.8 4
  205.0618 88160.1 10
  293.1084 260634.7 30
  306.1048 14778.7 1
  309.1032 8642212.4 999
  310.1105 321363.5 37
  311.1196 95758.5 11
  324.1129 62354.7 7
  352.1457 17592.2 2
  354.1007 958902 110
  367.156 443939.8 51
  395.1625 205877.9 23
  396.1352 365185.8 42
  411.147 502381.4 58
//