ACCESSION: MSBNK-Eawag_Additional_Specs-ET407101
RECORD_TITLE: PYZ_n_301.9991_22.6; LC-ESI-QFT; MS2; CE: 35%; 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 4071

CH$NAME: PYZ_n_301.9991_22.6
CH$NAME: 3-(3,5-dichlorobenzamido)-3-methyl-2-oxobutanoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₂H₁₁Cl₂NO₄
CH$EXACT_MASS: 303.0065
CH$SMILES: CC(NC(C1=CC(Cl)=CC(Cl)=C1)=O)(C(C(O)=O)=O)C
CH$IUPAC: InChI=1S/C12H11Cl2NO4/c1-12(2,9(16)11(18)19)15-10(17)6-3-7(13)5-8(14)4-6/h3-5H,1-2H3,(H,15,17)(H,18,19)
CH$LINK: PUBCHEM CID:186141
CH$LINK: INCHIKEY IZNSVSSZBXFRBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 161805

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 22.148 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.2388
MS$FOCUSED_ION: PRECURSOR_M/Z 301.9992
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1758524
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$SPLASH: splash10-0006-0910000000-e3830d0cf1471df1e318
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0455 C4H6NO- 1 84.0455 0.52
  112.0404 C5H6NO2- 1 112.0404 0.31
  144.9617 C6H3Cl2- 1 144.9617 0.08
  188.9516 C7H3Cl2O2- 1 188.9516 0.08
  194.0375 C10H9ClNO- 1 194.0378 -1.79
  213.9836 C9H6Cl2NO- 2 213.9832 1.73
  230.0143 C10H10Cl2NO- 1 230.0145 -0.82
  258.0093 C11H10Cl2NO2- 1 258.0094 -0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  84.0455 12024.7 12
  112.0404 32234.2 32
  144.9617 981493.6 999
  188.9516 107568.2 109
  194.0375 3221 3
  213.9836 4095.8 4
  230.0143 127816.2 130
  258.0093 52996.3 53
  302.2615 59145.2 60
//