ACCESSION: MSBNK-Eawag-EA280414
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 441.1683
MS$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: splash10-03k9-0090800000-498c7dbf4edcf24086ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0699 C13H9+ 1 165.0699 -0.16
178.0772 C14H10+ 1 178.0777 -2.82
192.0808 C14H10N+ 1 192.0808 0.13
193.0886 C14H11N+ 1 193.0886 -0.21
194.0964 C14H12N+ 1 194.0964 -0.13
206.1088 C16H14+ 1 206.109 -1.08
208.1121 C15H14N+ 1 208.1121 -0.03
210.0914 C14H12NO+ 1 210.0913 0.14
218.0964 C16H12N+ 1 218.0964 0.02
220.0995 C15H12N2+ 1 220.0995 -0.09
234.1155 C16H14N2+ 1 234.1151 1.54
235.123 C16H15N2+ 1 235.123 -0.02
263.1294 C18H17NO+ 2 263.1305 -4.13
350.0894 C20H10N6O+ 1 350.0911 -4.6
395.1501 C24H19N4O2+ 1 395.1503 -0.39
413.1609 C24H21N4O3+ 1 413.1608 0.1
423.157 C24H19N6O2+ 1 423.1564 1.51
441.1668 C24H21N6O3+ 1 441.167 -0.28
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
165.0699 2502.8 2
178.0772 1730.3 1
192.0808 17202.9 17
193.0886 3584.6 3
194.0964 9222.6 9
206.1088 2000.4 2
208.1121 9188.5 9
210.0914 4228.1 4
218.0964 3356.4 3
220.0995 7023.5 7
234.1155 4478.8 4
235.123 25524.5 26
263.1294 965900.8 999
350.0894 1310.9 1
395.1501 5138.8 5
413.1609 7660 7
423.157 943346.8 975
441.1668 2476.4 2
//
