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MassBank Record: MSBNK-Eawag_Additional_Specs-ET402601

LAM_p_259.9988_13.7; 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-ET402601
RECORD_TITLE: LAM_p_259.9988_13.7; 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 standard compound
COMMENT: UCHEM_ID 4026

CH$NAME: LAM_p_259.9988_13.7
CH$NAME: (E)-2-((Z)-1-(2,3-dichlorophenyl)-2-hydroxyvinyl)diazene-1-carbimidic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C9H7Cl2N3O2
CH$EXACT_MASS: 258.9915
CH$SMILES: N=C(O)/N=N/C(=C\O)c1cccc(Cl)c1Cl
CH$IUPAC: InChI=1S/C9H7Cl2N3O2/c10-6-3-1-2-5(8(6)11)7(4-15)13-14-9(12)16/h1-4,15H,(H2,12,16)/b7-4-,14-13+
CH$LINK: INCHIKEY HHWQIIWAFGDWOM-SLHADFSQSA-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 POSITIVE
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 13.708 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 275.2347
MS$FOCUSED_ION: PRECURSOR_M/Z 259.9988
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6307667.5
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$SPLASH: splash10-00di-0900000000-975220add6a4a03fa005
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.9844 C6H2Cl+ 1 108.984 3.67
  135.9942 C7H3ClN+ 1 135.9949 -4.75
  137.0027 C7H4ClN+ 1 137.0027 0.21
  152.0133 C7H5ClN2+ 1 152.0136 -1.77
  154.006 C4H8Cl2N2+ 2 154.0059 0.81
  164.001 C7H3ClN3+ 1 164.001 -0.22
  171.9715 C7H4Cl2N+ 1 171.9715 -0.19
  172.9555 C7H3Cl2O+ 1 172.9555 -0.49
  179 C8H4ClN2O+ 1 179.0007 -3.87
  179.0244 C8H6ClN3+ 1 179.0245 -0.24
  189.982 C7H6Cl2NO+ 1 189.9821 -0.42
  198.9823 C8H5Cl2N2+ 1 198.9824 -0.71
  199.9658 C8H4Cl2NO+ 1 199.9664 -3.41
  203.9979 C8H8Cl2NO+ 1 203.9977 0.53
  206.0116 C9H5ClN3O+ 1 206.0116 0.03
  207.0194 C9H6ClN3O+ 1 207.0194 0.26
  211.0143 C8H6ClN3O2+ 1 211.0143 -0.07
  216.9923 C8H7Cl2N2O+ 1 216.993 -3.16
  242.9723 C9H5Cl2N2O2+ 1 242.9723 0.08
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  108.9844 6126.6 1
  135.9942 12402.1 2
  137.0027 7452 1
  152.0133 6259.7 1
  154.006 9532.8 1
  164.001 122318.7 22
  171.9715 5513514 999
  172.9555 183735.2 33
  172.9695 10693.7 1
  179 15119.6 2
  179.0244 155798.1 28
  189.982 353786.8 64
  198.9823 255294.5 46
  199.9658 12367.2 2
  203.9979 70885.2 12
  206.0116 33548 6
  207.0194 504435.5 91
  211.0143 28383.9 5
  216.9923 15453.3 2
  242.9723 15400.3 2
//

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