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MassBank Record: MSBNK-Eawag_Additional_Specs-ET406601

MAA_n_250.0719_18.5; LC-ESI-QFT; MS2; CE: 55%; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET406601
RECORD_TITLE: MAA_n_250.0719_18.5; LC-ESI-QFT; MS2; CE: 55%; 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 4066

CH$NAME: MAA_n_250.0719_18.5
CH$NAME: Mefenamic acid -C3H2 +O3
CH$NAME: 2-((2,3-dimethylphenyl)amino)benzoic acid -C3H2 +O3
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C12H13NO5
CH$EXACT_MASS: 251.0794
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 18.558 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 250.0721
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 367802.9375
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$SPLASH: splash10-0006-9500000000-c94003d6f0f99bc14f3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -2.24
  59.0138 C2H3O2- 1 59.0139 -0.64
  85.0295 C4H5O2- 1 85.0295 0.22
  92.0507 C6H6N- 1 92.0506 1.16
  118.0299 C7H4NO- 1 118.0298 0.58
  134.0616 C8H8NO- 1 134.0611 3.81
  136.0403 C7H6NO2- 1 136.0404 -0.73
  162.0196 C8H4NO3- 1 162.0197 -0.15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0345 3454.1 23
  59.0138 7052.7 47
  85.0295 22462.7 151
  92.0507 147911 999
  118.0299 51418.8 347
  134.0616 2714.6 18
  136.0403 34694.6 234
  162.0196 12551.8 84
//

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