ACCESSION: MSBNK-Eawag-EA280464
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-0a4i-0009000000-dffef5ed5958e9c3aa46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0332 C7H4N2O- 1 132.0329 1.81
  133.0407 C7H5N2O- 1 133.0407 -0.42
  161.0717 C9H9N2O- 1 161.072 -1.84
  176.0226 C8H4N2O3- 1 176.0227 -0.97
  177.0304 C8H5N2O3- 1 177.0306 -0.71
  205.0621 C10H9N2O3- 1 205.0619 1.19
  293.1082 C21H13N2- 1 293.1084 -0.69
  306.1036 C21H12N3- 2 306.1037 -0.23
  309.1031 C21H13N2O- 2 309.1033 -0.8
  310.1105 C21H14N2O- 2 310.1112 -2.13
  311.118 C21H15N2O- 2 311.119 -3.27
  324.1134 C21H14N3O- 2 324.1142 -2.55
  339.1497 C21H17N5- 2 339.1489 2.26
  352.1452 C23H18N3O- 2 352.1455 -1.01
  354.1006 C22H14N2O3- 2 354.101 -1.08
  367.156 C23H19N4O- 1 367.1564 -1.18
  395.1623 C23H19N6O- 1 395.1626 -0.61
  396.1351 C24H18N3O3- 2 396.1354 -0.64
  411.1459 C24H19N4O3- 1 411.1463 -0.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  132.0332 8379.8 2
  133.0407 20145.3 7
  161.0717 8360.6 2
  176.0226 23493.1 8
  177.0304 7543.2 2
  205.0621 16577.1 5
  293.1082 56213.9 19
  306.1036 2965.2 1
  309.1031 2818474.4 999
  310.1105 77154.9 27
  311.118 18392.5 6
  324.1134 8095.2 2
  339.1497 7386.3 2
  352.1452 3251.2 1
  354.1006 276880.9 98
  367.156 110017.9 38
  395.1623 46138.8 16
  396.1351 85542.4 30
  411.1459 121164.1 42
//