ACCESSION: MSBNK-UFZ-WANA018413D9F1PH
RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 3.235 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 10371205
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$SPLASH: splash10-00di-2900000000-8ab6906f94e40ea0538e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.979 CHClN+ 1 61.9792 -3.46
  68.0241 C2H2N3+ 1 68.0243 -3.27
  71.0602 C3H7N2+ 1 71.0604 -3.01
  79.0056 CH4ClN2+ 1 79.0058 -1.7
  90.0105 C3H5ClN+ 1 90.0105 -0.27
  96.0555 C4H6N3+ 1 96.0556 -1.06
  104.0009 C2H3ClN3+ 1 104.001 -1.16
  110.046 C3H4N5+ 1 110.0461 -0.85
  132.0321 C4H7ClN3+ 1 132.0323 -1.24
  138.0773 C5H8N5+ 1 138.0774 -1.21
  146.0226 C3H5ClN5+ 1 146.0228 -1.03
  174.0539 C5H9ClN5+ 1 174.0541 -1.04
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.979 6032.7 2
  68.0241 166578.1 74
  71.0602 81900.4 36
  79.0056 337842.6 150
  90.0105 15649 6
  96.0555 438499.7 195
  104.0009 184856.7 82
  110.046 21686.5 9
  132.0321 520091.4 231
  138.0773 120765.6 53
  146.0226 262520.7 117
  174.0539 2241129 999
//