ACCESSION: MSBNK-Eawag_Additional_Specs-ET408367
RECORD_TITLE: SUC_n_403.0202_13.3; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+HCOO-]-
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 4083

CH$NAME: SUC_n_403.0202_13.3
CH$NAME: 6-((2,5-bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-5,6-dihydro-2H-pyran-2-carbaldehyde
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₂H₁₆Cl₂O₈
CH$EXACT_MASS: 358.0222
CH$SMILES: OC1=C(C(OC(C1O)OC2(C(C(C(O2)CCl)O)O)CCl)C=O)[H]
CH$IUPAC: InChI=1S/C12H16Cl2O8/c13-2-7-9(18)10(19)12(4-14,21-7)22-11-8(17)6(16)1-5(3-15)20-11/h1,3,5,7-11,16-19H,2,4H2
CH$LINK: INCHIKEY KLEFEMBPDKKGQK-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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 13.325 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 403.0204
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 74585.6484375
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$SPLASH: splash10-0a4i-0209000000-0c520928c11e95f36dce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0192 C6H5O4- 1 141.0193 -0.84
  357.015 C12H15Cl2O8- 1 357.0149 0.01
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  141.0192 9935.9 270
  357.015 36762.2 999
//