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MassBank Record: ET400301

ATZ_p_188.0697_16.8; LC-ESI-QFT; MS2; CE: 85%; R=17500; [M+H]+

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

ACCESSION: ET400301
RECORD_TITLE: ATZ_p_188.0697_16.8; LC-ESI-QFT; MS2; CE: 85%; 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 4003

CH$NAME: ATZ_p_188.0697_16.8
CH$NAME: Deethylatrazine
CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C6H10ClN5
CH$EXACT_MASS: 187.0625
CH$SMILES: CC(C)Nc1nc(N)nc(Cl)n1
CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
CH$LINK: CHEBI 28212
CH$LINK: PUBCHEM CID:22563
CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21157

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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 16.671 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 173.0856
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72004840
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$SPLASH: splash10-0fvj-9800000000-556e32f208b063078c64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ NA 53.0027 -9.39
  61.9792 CHClN+ 1 61.9792 -0.04
  68.0243 C2H2N3+ 1 68.0243 0.08
  79.0057 CH4ClN2+ 1 79.0058 -0.15
  85.0509 C2H5N4+ 1 85.0509 -0.23
  104.001 C2H3ClN3+ 1 104.001 0.31
  110.0462 C3H4N5+ 1 110.0461 0.5
  146.0229 C3H5ClN5+ 1 146.0228 0.69
  188.0703 C6H11ClN5+ 1 188.0697 2.95
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 72651.2 5
  61.9792 1752625.2 129
  68.0243 9511248 703
  79.0057 13508114 999
  85.0509 66460.6 4
  86.035 139446.2 10
  104.001 13178529 974
  110.0462 2572658.5 190
  128.057 281611 20
  146.0229 6823437.5 504
  188.0703 69106 5
//

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