ACCESSION: MSBNK-Eawag-EQ339305
RECORD_TITLE: Atrazine-desethyl-desisopropyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3393

CH$NAME: Atrazine-desethyl-desisopropyl
CH$NAME: 6-chloro-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃H₄ClN₅
CH$EXACT_MASS: 145.0155
CH$SMILES: C1(=NC(=NC(=N1)Cl)N)N
CH$IUPAC: InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
CH$LINK: CAS 3397-62-4
CH$LINK: CHEBI 27726
CH$LINK: KEGG C06560
CH$LINK: PUBCHEM CID:18831
CH$LINK: INCHIKEY FVFVNNKYKYZTJU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17781
CH$LINK: COMPTOX DTXSID1037806

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.888 min

MS$FOCUSED_ION: BASE_PEAK 146.0228
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 131970680
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 2.99.4

PK$SPLASH: splash10-0fvj-9800000000-008264bae9dec9928e57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.029 CH3N2+ 1 43.0291 -0.82
  61.9792 CHClN+ 1 61.9792 0.18
  68.0243 C2H2N3+ 1 68.0243 -0.04
  79.0057 CH4ClN2+ 1 79.0058 -0.12
  85.0508 C2H5N4+ 1 85.0509 -1.01
  104.001 C2H3ClN3+ 1 104.001 -0.24
  110.0461 C3H4N5+ 1 110.0461 -0.34
  146.0228 C3H5ClN5+ 1 146.0228 -0.05
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.029 7821646.5 462
  59.049 188412.4 11
  61.9792 1788327.8 105
  68.0243 14380088 851
  79.0057 16880656 999
  85.0508 150960 8
  86.035 206796.7 12
  104.001 16840696 996
  110.0461 4664013 276
  128.0569 336024.4 19
  146.0228 16559194 979
//