MassBank Record: MSBNK-Eawag-EA280459
ACCESSION: MSBNK-Eawag-EA280459
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 439.1519
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
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: splash10-0a4i-0329000000-5bab9c66bf500046dd03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0327 C7H4N2O- 1 132.0329 -1.37
133.0406 C7H5N2O- 1 133.0407 -1.02
161.072 C9H9N2O- 1 161.072 -0.1
176.022 C8H4N2O3- 2 176.0227 -4.04
205.0622 C10H9N2O3- 1 205.0619 1.48
293.1079 C21H13N2- 1 293.1084 -1.92
306.1044 C21H12N3- 2 306.1037 2.38
309.1032 C21H13N2O- 2 309.1033 -0.6
310.1107 C21H14N2O- 2 310.1112 -1.42
311.1183 C21H15N2O- 2 311.119 -2.08
324.1128 C21H14N3O- 2 324.1142 -4.46
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
132.0327 29944 195
133.0406 27262.2 178
161.072 13692.2 89
176.022 6906.6 45
205.0622 9769.7 63
293.1079 37229.8 243
306.1044 9383.5 61
309.1032 152809.1 999
310.1107 20045.1 131
311.1183 10288.3 67
324.1128 8578.9 56
//