ACCESSION: MSBNK-Eawag_Additional_Specs-ET400601
RECORD_TITLE: CAN_p_207.0766_17.0; LC-ESI-QFT; MS2; CE: 75%; 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 4006
CH$NAME: CAN_p_207.0766_17.0
CH$NAME: 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-
CH$NAME: 2-ethoxy-1H-benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C10H10N2O3
CH$EXACT_MASS: 206.0691
CH$SMILES: CCOC1=NC2=C(N1)C(C(O)=O)=CC=C2
CH$IUPAC: InChI=1S/C10H10N2O3/c1-2-15-10-11-7-5-3-4-6(9(13)14)8(7)12-10/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
CH$LINK: PUBCHEM
CID:23080931
CH$LINK: INCHIKEY
BFEXQKMXNWEQAJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16108927
AC$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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 16.820 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 131.0856
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0764
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5942364
MS$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$SPLASH: splash10-0bt9-0900000000-31b22e1ffbe596cd9a51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.77
59.0492 C3H7O+ 1 59.0491 0.22
69.0699 C5H9+ 1 69.0699 0.01
73.0285 C3H5O2+ 1 73.0284 1.22
78.0336 C5H4N+ 1 78.0338 -2.42
81.0446 C4H5N2+ 1 81.0447 -1.51
87.0805 C5H11O+ 1 87.0804 0.21
103.0543 C8H7+ 1 103.0542 0.79
105.0448 C6H5N2+ 1 105.0447 0.35
106.0288 C6H4NO+ 1 106.0287 0.42
123.0552 C6H7N2O+ 1 123.0553 -1.05
128.0622 C10H8+ 1 128.0621 0.88
133.0395 C7H5N2O+ 1 133.0396 -1.34
143.0605 C9H7N2+ 1 143.0604 1.18
148.0268 C7H4N2O2+ 1 148.0267 0.54
151.0503 C7H7N2O2+ 1 151.0502 0.7
161.0345 C8H5N2O2+ 1 161.0346 -0.12
161.0462 C9H7NO2+ NA 161.0471 -5.63
171.0553 C10H7N2O+ 1 171.0553 -0.12
179.0452 C8H7N2O3+ 1 179.0451 0.37
193.0613 C9H9N2O3+ 1 193.0608 2.76
207.076 C10H11N2O3+ 1 207.0764 -1.98
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.0698 9918.5 4
59.0492 443930.8 215
69.0699 147500 71
73.0285 7310.9 3
78.0336 24682 11
81.0446 8743.6 4
87.0805 9477.3 4
103.0543 11307.8 5
105.0448 2060624.8 999
105.0692 48892.6 23
106.0288 17109.1 8
123.0552 32010.1 15
128.0622 18838.2 9
133.0395 89817.8 43
133.1013 13115.4 6
143.0605 15879.5 7
148.0268 207557.8 100
151.0503 906601.5 439
161.0345 1342496.8 650
161.0462 345878.7 167
171.0553 96305.7 46
179.0452 1140881.4 553
193.0613 29383.4 14
207.076 12960.6 6
//
