ACCESSION: MSBNK-UFZ-WANA018425AF82PH
RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0uxs-9600000000-279ac5fb738cf65f8434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.979 CHClN+ 1 61.9792 -4.05
  68.0241 C2H2N3+ 1 68.0243 -3.04
  71.0602 C3H7N2+ 1 71.0604 -2.81
  79.0056 CH4ClN2+ 1 79.0058 -1.65
  90.0105 C3H5ClN+ 1 90.0105 -0.55
  96.0555 C4H6N3+ 1 96.0556 -0.89
  104.0009 C2H3ClN3+ 1 104.001 -1.1
  110.046 C3H4N5+ 1 110.0461 -0.93
  132.0322 C4H7ClN3+ 1 132.0323 -1
  138.0773 C5H8N5+ 1 138.0774 -0.85
  146.0227 C3H5ClN5+ 1 146.0228 -0.81
  174.054 C5H9ClN5+ 1 174.0541 -0.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.979 78691.4 87
  68.0241 815106.9 907
  71.0602 304626 339
  79.0056 336755.1 374
  90.0105 17643.5 19
  96.0555 408521 454
  104.0009 897668.2 999
  110.046 59883.1 66
  132.0322 204505.5 227
  138.0773 43611.3 48
  146.0227 103849.7 115
  174.054 77246 85
//