ACCESSION: MSBNK-Eawag-EA280408
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 15%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 441.1683
MS$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$SPLASH: splash10-03di-0090400000-8977fe66c12ae5daf842
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0454 C9H7N2O3+ 1 191.0451 1.26
  192.0809 C14H10N+ 1 192.0808 0.75
  193.0888 C14H11N+ 1 193.0886 0.88
  194.0966 C14H12N+ 1 194.0964 0.69
  206.1088 C16H14+ 1 206.109 -0.79
  207.0766 C10H11N2O3+ 1 207.0764 1.07
  207.0917 C14H11N2+ 1 207.0917 0.36
  208.1119 C15H14N+ 1 208.1121 -0.65
  210.0912 C14H12NO+ 1 210.0913 -0.76
  218.0967 C16H12N+ 1 218.0964 1.35
  220.1 C15H12N2+ 1 220.0995 2.09
  234.1155 C16H14N2+ 1 234.1151 1.28
  235.098 C14H11N4+ 1 235.0978 0.63
  235.1231 C16H15N2+ 1 235.123 0.45
  263.1295 C18H17NO+ 2 263.1305 -3.75
  338.1046 C22H14N2O2+ 2 338.105 -1.12
  350.0913 C20H10N6O+ 2 350.0911 0.74
  352.1074 C22H14N3O2+ 2 352.1081 -1.77
  395.1509 C24H19N4O2+ 1 395.1503 1.66
  413.1619 C24H21N4O3+ 1 413.1608 2.69
  423.1567 C24H19N6O2+ 1 423.1564 0.8
  441.1672 C24H21N6O3+ 1 441.167 0.49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  191.0454 4058.2 4
  192.0809 20867.2 21
  193.0888 3104.6 3
  194.0966 7621.9 7
  206.1088 5195.8 5
  207.0766 4854.4 4
  207.0917 41759.5 42
  208.1119 12938.6 13
  210.0912 5709.4 5
  218.0967 3985.8 4
  220.1 8907.3 9
  234.1155 6964 7
  235.098 23853.8 24
  235.1231 47321.4 48
  263.1295 980544.7 999
  338.1046 13845.7 14
  350.0913 3745.1 3
  352.1074 3457 3
  395.1509 10410.5 10
  413.1619 4513.3 4
  423.1567 427136.5 435
  441.1672 106931.4 108
//