ACCESSION: MSBNK-Eawag_Additional_Specs-ET404901
RECORD_TITLE: CAN_n_365.1000_18.9; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4049

CH$NAME: CAN_n_365.1000_18.9
CH$NAME: Candesartan -C7H6 +O
CH$NAME: 1-((2`-(1H-tetrazol-5-yl)-[1,1`-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid -C7H6 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₇H₁₄N₆O₄
CH$EXACT_MASS: 366.1077
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.154 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 815806.75
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 2.99.2

PK$SPLASH: splash10-0006-0091000000-9ba00582d87c795cef99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  222.104 C14H12N3- 1 222.1037 1.3
  250.1098 C14H12N5- 1 250.1098 -0.1
  265.1102 C15H13N4O- 1 265.1095 2.77
  276.089 C15H10N5O- 1 276.0891 -0.27
  293.1156 C15H13N6O- 1 293.1156 0.05
  321.1104 C16H13N6O2- 1 321.1105 -0.52
  347.0901 C17H11N6O3- 1 347.0898 0.87
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  222.104 20695.7 24
  250.1098 90521.8 108
  265.1102 17803.1 21
  276.089 148705 178
  293.1156 831253.4 999
  321.1104 60505.3 72
  347.0901 65919.5 79
//