ACCESSION: MSBNK-Eawag_Additional_Specs-ET400701
RECORD_TITLE: CAN_p_341.1130_19.6; LC-ESI-QFT; MS2; CE: 70%; 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 standard compound
COMMENT: UCHEM_ID 4007

CH$NAME: CAN_p_341.1130_19.6
CH$NAME: 1-(4-carboxybenzyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₈H₁₆N₂O₅
CH$EXACT_MASS: 340.1059
CH$SMILES: CCOC1=NC2=C(N1CC3=CC=C(C(O)=O)C=C3)C(C(O)=O)=CC=C2
CH$IUPAC: InChI=1S/C18H16N2O5/c1-2-25-18-19-14-5-3-4-13(17(23)24)15(14)20(18)10-11-6-8-12(9-7-11)16(21)22/h3-9H,2,10H2,1H3,(H,21,22)(H,23,24)
CH$LINK: INCHIKEY YMJPJAXIYLCCRB-UHFFFAOYSA-N

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 19.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 341.1132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 926507.375
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$SPLASH: splash10-052o-0459000000-1127ad9bdeef0e141a1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.044 C8H7O2+ 1 135.0441 -0.22
  161.0346 C8H5N2O2+ 1 161.0346 0.36
  163.0754 C10H11O2+ 1 163.0754 -0.02
  179.0452 C8H7N2O3+ 1 179.0451 0.71
  189.0656 C10H9N2O2+ 1 189.0659 -1.24
  207.0765 C10H11N2O3+ 1 207.0764 0.46
  221.0918 C11H13N2O3+ 1 221.0921 -1.34
  269.0918 C15H13N2O3+ 1 269.0921 -1.08
  295.0706 C16H11N2O4+ 1 295.0713 -2.62
  297.1233 C17H17N2O3+ 1 297.1234 -0.25
  313.082 C16H13N2O5+ 1 313.0819 0.44
  341.1134 C18H17N2O5+ 1 341.1132 0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  135.044 319679.6 563
  161.0346 5729.6 10
  163.0754 24248.1 42
  179.0452 19124.7 33
  189.0656 34335.3 60
  207.0765 418803.8 738
  221.0918 6585.2 11
  267.1222 26336.6 46
  269.0918 3413.8 6
  285.1321 6678.7 11
  295.0706 6093.6 10
  297.1233 8103 14
  313.082 176155.4 310
  341.1134 566492.4 999
//