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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)

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$LINK: CHEMSPIDER 2445
CH$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 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$SPLASH: splash10-00kf-0910000000-3da18d76203cb57914cd
PK$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
//

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