ACCESSION: MSBNK-UFZ-WANA0184237762PH
RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 80%; 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$NAME: Desisopropylatrazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 3.245 min

MS$FOCUSED_ION: BASE_PEAK 174.0545
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10711749
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$SPLASH: splash10-0v4j-9700000000-2cf6a39856300a30a1ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9789 CHClN+ 1 61.9792 -4.17
  68.0241 C2H2N3+ 1 68.0243 -3.15
  71.0602 C3H7N2+ 1 71.0604 -2.91
  79.0056 CH4ClN2+ 1 79.0058 -1.65
  90.0104 C3H5ClN+ 1 90.0105 -0.88
  96.0555 C4H6N3+ 1 96.0556 -0.97
  104.0009 C2H3ClN3+ 1 104.001 -1.18
  107.0369 C3H8ClN2+ 1 107.0371 -1.25
  110.046 C3H4N5+ 1 110.0461 -1.07
  132.0322 C4H7ClN3+ 1 132.0323 -1.11
  138.0773 C5H8N5+ 1 138.0774 -1.07
  146.0227 C3H5ClN5+ 1 146.0228 -1.02
  174.054 C5H9ClN5+ 1 174.0541 -0.71
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.9789 49954 53
  68.0241 752847.5 809
  71.0602 337049.6 362
  79.0056 419571.3 451
  90.0104 24525.8 26
  96.0555 648090.2 696
  104.0009 929064.6 999
  107.0369 3027.5 3
  110.046 73104.3 78
  132.0322 412629 443
  138.0773 92189.7 99
  146.0227 204545.1 219
  174.054 255762.5 275
//