ACCESSION: MSBNK-Eawag_Additional_Specs-ET405601
RECORD_TITLE: DIC_n_299.9834_16.4; 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 4056

CH$NAME: DIC_n_299.9834_16.4
CH$NAME: (E)-4-((2,6-dichlorophenyl)amino)-3-formyl-5-oxopent-3-enoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₂H₉Cl₂NO₄
CH$EXACT_MASS: 300.9909
CH$SMILES: OC(C/C(C=O)=C(NC1=C(Cl)C=CC=C1Cl)/C=O)=O
CH$IUPAC: InChI=1S/C12H9Cl2NO4/c13-8-2-1-3-9(14)12(8)15-10(6-17)7(5-16)4-11(18)19/h1-3,5-6,15H,4H2,(H,18,19)/b10-7+
CH$LINK: INCHIKEY AYQQSBXSKVGETJ-JXMROGBWSA-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 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 16.408 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 299.9836
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45277.49609375
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$SPLASH: splash10-0udi-0009000000-500d7f07c58891cbcbd1
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
300.1552 2288.4 999
//