ACCESSION: MSBNK-UFZ-WANA0173213166PH
RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Desethylatrazine
CH$NAME: Deethylatrazine
CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀ClN₅
CH$EXACT_MASS: 187.062473
CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
CH$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$LINK: CAS 6190-65-4
CH$LINK: CHEBI 28212
CH$LINK: KEGG C06559
CH$LINK: PUBCHEM CID:22563
CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21157
CH$LINK: COMPTOX DTXSID5037494

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.484 min

MS$FOCUSED_ION: BASE_PEAK 188.0701
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27469808
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 3.11.2

PK$SPLASH: splash10-0002-2900000000-7db6649ac3eeb493a495
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9789 CHClN+ 1 61.9792 -4.11
  68.0241 C2H2N3+ 1 68.0243 -3.49
  79.0056 CH4ClN2+ 1 79.0058 -1.94
  85.0507 C2H5N4+ 1 85.0509 -2.47
  104.0009 C2H3ClN3+ 1 104.001 -1.4
  110.046 C3H4N5+ 1 110.0461 -1.34
  146.0226 C3H5ClN5+ 1 146.0228 -1.33
  188.0695 C6H11ClN5+ 1 188.0697 -1.11
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.9789 15176.2 2
  68.0241 690587.3 122
  79.0056 1426374.4 253
  85.0507 8730.8 1
  104.0009 1774679.4 315
  110.046 658050.8 116
  146.0226 5626597.5 999
  188.0695 536289.9 95
//