ACCESSION: MSBNK-Eawag-EA280402
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 15%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 441.1683
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
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$SPLASH: splash10-03di-0090400000-d1a491f53255bc054efe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.0653 C10H9N2O2+ 2 189.0659 -3.14
  192.0813 C14H10N+ 1 192.0808 2.57
  194.0962 C14H12N+ 1 194.0964 -1.01
  206.1093 C16H14+ 1 206.109 1.59
  207.0917 C14H11N2+ 1 207.0917 0.12
  208.1129 C15H14N+ 1 208.1121 3.72
  210.0909 C14H12NO+ 2 210.0913 -2.14
  218.0973 C16H12N+ 1 218.0964 3.92
  235.0976 C14H11N4+ 1 235.0978 -0.78
  235.1232 C16H15N2+ 1 235.123 0.74
  263.1295 C18H17NO+ 2 263.1305 -3.67
  338.1051 C22H14N2O2+ 2 338.105 0.42
  395.1502 C24H19N4O2+ 1 395.1503 -0.21
  423.157 C24H19N6O2+ 1 423.1564 1.32
  441.1672 C24H21N6O3+ 1 441.167 0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  189.0653 5482.5 3
  192.0813 29139.8 21
  194.0962 12069.9 8
  206.1093 4407.9 3
  207.0917 48986.5 35
  208.1129 15271.8 11
  210.0909 10977.4 7
  218.0973 6772.8 4
  235.0976 37885.2 27
  235.1232 70920.7 51
  263.1295 1381440.4 999
  338.1051 18482.2 13
  395.1502 17619.8 12
  423.157 564617.8 408
  441.1672 170826.4 123
//