ACCESSION: MSBNK-UFZ-WANA273425AF82PH
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 440.1596885
CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1
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 D00522
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.260 min

MS$FOCUSED_ION: BASE_PEAK 441.168
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29462108
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 3.11.2

PK$SPLASH: splash10-014l-0910000000-6c4a56cb201e731ef8f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.062 C12H8+ 1 152.0621 -0.25
  165.07 C13H9+ 1 165.0699 0.47
  177.0574 C13H7N+ 1 177.0573 0.48
  178.0778 C14H10+ 1 178.0777 0.63
  179.073 C13H9N+ 1 179.073 0.22
  180.0809 C13H10N+ 1 180.0808 0.64
  190.0652 C14H8N+ 1 190.0651 0.57
  191.0458 C9H7N2O3+ 1 191.0451 3.69
  191.0732 C14H9N+ 1 191.073 1.29
  192.0808 C14H10N+ 1 192.0808 -0.06
  193.0888 C14H11N+ 1 193.0886 1.29
  205.0765 C14H9N2+ 1 205.076 2.12
  206.0837 C14H10N2+ 1 206.0838 -0.62
  207.0917 C14H11N2+ 1 207.0917 0.2
  219.0918 C15H11N2+ 1 219.0917 0.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  152.062 8022.3 265
  165.07 30242.6 999
  177.0574 6059.5 200
  178.0778 5958.4 196
  179.073 2442.6 80
  180.0809 3633.6 120
  190.0652 13800.5 455
  191.0458 1645.2 54
  191.0732 6503.1 214
  192.0808 11528.3 380
  193.0888 3418.2 112
  205.0765 5850.5 193
  206.0837 1422.8 47
  207.0917 1249.4 41
  219.0918 3610.2 119
//