ACCESSION: MSBNK-UFZ-WANA2734237762PH
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00kf-0910000000-1b715cb47335a5552d87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0618 C12H8+ 1 152.0621 -1.46
  165.07 C13H9+ 1 165.0699 0.75
  173.0339 C9H5N2O2+ 2 173.0346 -3.53
  175.0495 C9H7N2O2+ 2 175.0502 -4.18
  177.0574 C13H7N+ 1 177.0573 0.65
  178.078 C14H10+ 1 178.0777 1.66
  179.0729 C13H9N+ 1 179.073 -0.38
  180.0808 C13H10N+ 1 180.0808 -0.03
  190.0651 C14H8N+ 1 190.0651 0.09
  191.0454 C9H7N2O3+ 1 191.0451 1.45
  191.0731 C14H9N+ 1 191.073 0.97
  192.0809 C14H10N+ 1 192.0808 0.57
  193.0888 C14H11N+ 1 193.0886 1.29
  194.0964 C14H12N+ 1 194.0964 -0.2
  205.0761 C14H9N2+ 1 205.076 0.19
  206.0845 C14H10N2+ 1 206.0838 3.16
  210.0914 C14H12NO+ 1 210.0913 0.47
  219.0925 C15H11N2+ 1 219.0917 3.61
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  152.0618 7417.1 199
  165.07 37119 999
  173.0339 2398.7 64
  175.0495 2046 55
  177.0574 6521.1 175
  178.078 9148 246
  179.0729 2602.2 70
  180.0808 5674.3 152
  190.0651 14220.2 382
  191.0454 2775.1 74
  191.0731 9280.4 249
  192.0809 21567.5 580
  193.0888 7603.8 204
  194.0964 3931.9 105
  205.0761 6529 175
  206.0845 2369.6 63
  210.0914 3120.1 83
  219.0925 5609.4 150
//