ACCESSION: MSBNK-UFZ-WANA2734213166PH
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00kf-0920000000-9ab5de1f53d3fe226c26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0624 C12H8+ 1 152.0621 2.56
  165.0701 C13H9+ 1 165.0699 1.12
  173.0349 C9H5N2O2+ 1 173.0346 1.85
  175.0505 C9H7N2O2+ 1 175.0502 1.92
  177.0575 C13H7N+ 1 177.0573 1.34
  178.078 C14H10+ 1 178.0777 1.66
  179.073 C13H9N+ 1 179.073 0.39
  180.0808 C13H10N+ 1 180.0808 0.14
  190.0653 C14H8N+ 1 190.0651 0.89
  191.0731 C14H9N+ 1 191.073 0.65
  192.081 C14H10N+ 1 192.0808 1.13
  193.0888 C14H11N+ 1 193.0886 1.05
  194.0963 C14H12N+ 1 194.0964 -0.6
  205.076 C14H9N2+ 1 205.076 0.04
  206.0839 C14H10N2+ 1 206.0838 0.2
  207.0923 C14H11N2+ 1 207.0917 3.08
  210.0912 C14H12NO+ 1 210.0913 -0.62
  219.0918 C15H11N2+ 1 219.0917 0.48
  234.1152 C16H14N2+ 1 234.1151 0.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  152.0624 8382.3 147
  165.0701 56880.6 999
  173.0349 3321.9 58
  175.0505 7094 124
  177.0575 7590.7 133
  178.078 16451.6 288
  179.073 5622.7 98
  180.0808 9062.6 159
  190.0653 18163 318
  191.0731 16139 283
  192.081 46787.8 821
  193.0888 16213.2 284
  194.0963 11882.7 208
  205.076 6131.3 107
  206.0839 5938.2 104
  207.0923 7669.7 134
  210.0912 12364.7 217
  219.0918 11261.1 197
  234.1152 8491.8 149
//