MassBank Record: MSBNK-Eawag-EA280401
ACCESSION: MSBNK-Eawag-EA280401
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 441.1683
MS$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: splash10-03k9-0090800000-8aaa172c9293c5ae972a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0697 C13H9+ 1 165.0699 -1.01
178.0775 C14H10+ 1 178.0777 -0.91
192.081 C14H10N+ 1 192.0808 1.01
193.0882 C14H11N+ 1 193.0886 -2.28
194.0964 C14H12N+ 1 194.0964 -0.24
206.1081 C16H14+ 1 206.109 -4.18
208.1121 C15H14N+ 1 208.1121 -0.12
210.0916 C14H12NO+ 1 210.0913 1.28
218.0964 C16H12N+ 1 218.0964 -0.03
220.0994 C15H12N2+ 1 220.0995 -0.32
234.1156 C16H14N2+ 1 234.1151 1.71
235.1231 C16H15N2+ 1 235.123 0.66
263.1296 C18H17NO+ 2 263.1305 -3.18
352.1082 C22H14N3O2+ 3 352.1081 0.36
413.1627 C24H21N4O3+ 1 413.1608 4.61
423.1573 C24H19N6O2+ 1 423.1564 2.03
PK$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
//