ACCESSION: EA280401
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; 35%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 2445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  165.0697 1 C13H9+ 165.0699 -1.01
  178.0775 1 C14H10+ 178.0777 -0.91
  192.081 1 C14H10N+ 192.0808 1.01
  193.0882 1 C14H11N+ 193.0886 -2.28
  194.0964 1 C14H12N+ 194.0964 -0.24
  206.1081 1 C16H14+ 206.109 -4.18
  208.1121 1 C15H14N+ 208.1121 -0.12
  210.0916 1 C14H12NO+ 210.0913 1.28
  218.0964 1 C16H12N+ 218.0964 -0.03
  220.0994 1 C15H12N2+ 220.0995 -0.32
  234.1156 1 C16H14N2+ 234.1151 1.71
  235.1231 1 C16H15N2+ 235.123 0.66
  263.1296 1 C18H17NO+ 263.1305 -3.18
  352.1082 1 C22H14N3O2+ 352.1081 0.36
  413.1627 1 C24H21N4O3+ 413.1608 4.61
  423.1573 1 C24H19N6O2+ 423.1564 2.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  165.0697 6461.2 2
  178.0775 9315.6 4
  192.081 55818.7 25
  193.0882 9606.1 4
  194.0964 18845.2 8
  206.1081 4816.3 2
  208.1121 28567.8 13
  210.0916 18223.1 8
  218.0964 13821.3 6
  220.0994 18793.7 8
  234.1156 17829.5 8
  235.1231 82035.4 37
  263.1296 2167400.9 999
  352.1082 4529.6 2
  413.1627 19224 8
  423.1573 2136459.6 984
