ACCESSION: MSBNK-UFZ-UA007901
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-03k9-0090700000-dfc2743e8e209fba30f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.0812 C14H10N+ 1 192.0808 2.19
  207.092 C14H11N2+ 1 207.0917 1.43
  219.0772 C11H11N2O3+ 1 219.0764 3.38
  220.0995 C15H12N2+ 1 220.0995 -0.02
  235.0978 C14H11N4+ 1 235.0978 0.1
  235.1231 C16H15N2+ 1 235.123 0.46
  263.1292 C16H15N4+ 2 263.1291 0.4
  395.1253 C22H15N6O2+ 2 395.1251 0.39
  413.1609 C24H21N4O3+ 1 413.1608 0.1
  423.1564 C24H19N6O2+ 1 423.1564 -0.01
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  192.0812 6388.3 16
  207.092 6781.6 17
  219.0772 4347.1 11
  220.0995 4380 11
  235.0978 30082.1 77
  235.1231 15755.7 40
  263.1292 387800.8 999
  395.1253 43631.9 112
  413.1609 7570.4 19
  423.1564 357238.9 920
//