ACCESSION: MSBNK-UFZ-WANA018405070APH
RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: Desisopropylatrazine
CH$NAME: Deisopropylatrazine
CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈ClN₅
CH$EXACT_MASS: 173.046822936
CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1007-28-9
CH$LINK: CHEBI 27399
CH$LINK: KEGG C06556
CH$LINK: PUBCHEM CID:13878
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13278
CH$LINK: COMPTOX DTXSID0037495

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$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 3.214 min

MS$FOCUSED_ION: BASE_PEAK 174.0544
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10249707
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$SPLASH: splash10-00di-0900000000-42c43d79494791b93eec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0241 C2H2N3+ 1 68.0243 -3.95
  79.0055 CH4ClN2+ 1 79.0058 -2.98
  96.0554 C4H6N3+ 1 96.0556 -1.84
  104.0009 C2H3ClN3+ 1 104.001 -1.25
  132.0321 C4H7ClN3+ 1 132.0323 -1.71
  138.0772 C5H8N5+ 1 138.0774 -1.34
  146.0225 C3H5ClN5+ 1 146.0228 -1.76
  174.0538 C5H9ClN5+ 1 174.0541 -1.56
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.0241 12466.5 3
  79.0055 45451.3 13
  96.0554 30132.3 9
  104.0009 7531.4 2
  132.0321 56701.6 16
  138.0772 12955.5 3
  146.0225 36331.1 10
  174.0538 3339312 999
//