MassBank Record: UA007902



 Candesartan; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA007902
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 79

CH$NAME: Candesartan CH$NAME: 2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H20N6O3 CH$EXACT_MASS: 440.1597 CH$SMILES: CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)O 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 145040-37-5 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.163 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 441.166 MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-1z50000000-3da18d76203cb57914cd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.0542 H5N5+ 1 75.0539 3.87 86.1174 C2H16NO2+ 1 86.1176 -1.93 152.0622 C12H8+ 1 152.0621 0.78 153.0702 C12H9+ 1 153.0699 1.84 161.035 C8H5N2O2+ 1 161.0346 2.82 165.07 C13H9+ 1 165.0699 0.86 177.0577 C13H7N+ 1 177.0573 2.04 177.07 C14H9+ 1 177.0699 0.65 178.0655 C13H8N+ 1 178.0651 2.29 178.078 C14H10+ 1 178.0777 1.85 179.0192 C6H3N4O3+ 1 179.02 -4.42 179.0732 C13H9N+ 1 179.073 1.42 180.0806 C13H10N+ 1 180.0808 -0.87 190.0652 C14H8N+ 1 190.0651 0.42 191.0726 C14H9N+ 1 191.073 -1.97 192.0682 C13H8N2+ 1 192.0682 0.06 192.0809 C14H10N+ 1 192.0808 0.6 193.0894 C14H11N+ 1 193.0886 4.16 202.0696 C6H10N4O4+ 1 202.0697 -0.27 203.0685 C10H9N3O2+ 2 203.0689 -2.04 205.0763 C14H9N2+ 1 205.076 1.52 206.0837 C14H10N2+ 1 206.0838 -0.56 250.1275 C9H14N8O+ 1 250.1285 -3.92 302.1165 C18H14N4O+ 2 302.1162 1.12 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 75.0542 1201.2 86 86.1174 1101 79 152.0622 4470.8 321 153.0702 4773.4 343 161.035 1462.7 105 165.07 13887 999 177.0577 2031.5 146 177.07 1566.3 112 178.0655 1656.8 119 178.078 7868.8 566 179.0192 1090.1 78 179.0732 3001 215 180.0806 6595.9 474 190.0652 11221.7 807 191.0726 4948.1 355 192.0682 3250.9 233 192.0809 6932.3 498 193.0894 2062.7 148 202.0696 1118 80 203.0685 1104.9 79 205.0763 6103.7 439 206.0837 1954.5 140 250.1275 1342.5 96 302.1165 1132.7 81 //