ACCESSION: MSBNK-UFZ-WANA0275155BE0PH
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 60%; 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$NAME: Simazine
CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.078123064
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
AC$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 8.740 min

MS$FOCUSED_ION: BASE_PEAK 202.0864
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19742204
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$SPLASH: splash10-0fl0-3920000000-eddaa830ea628ea2b043
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.44
  68.0243 C2H2N3+ 1 68.0243 0.21
  71.0604 C3H7N2+ 1 71.0604 0.64
  79.0059 CH4ClN2+ 1 79.0058 1.77
  90.0107 C3H5ClN+ 1 90.0105 2.35
  96.0559 C4H6N3+ 1 96.0556 2.44
  104.0012 C2H3ClN3+ 1 104.001 2.21
  107.0373 C3H8ClN2+ 1 107.0371 2.33
  124.0872 C6H10N3+ 1 124.0869 2.2
  132.0326 C4H7ClN3+ 1 132.0323 2.22
  138.0777 C5H8N5+ 1 138.0774 2.1
  146.0231 C3H5ClN5+ 1 146.0228 1.79
  166.1091 C7H12N5+ 1 166.1087 2.24
  174.0545 C5H9ClN5+ 1 174.0541 2.29
  200.0706 C7H11ClN5+ 1 200.0697 4.36
  202.0858 C7H13ClN5+ 1 202.0854 2.23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9792 7385.4 14
  68.0243 84702 169
  71.0604 152317 304
  79.0059 15535.8 31
  90.0107 14013.1 28
  96.0559 243302 486
  104.0012 200445 400
  107.0373 3028.8 6
  124.0872 430664.4 860
  132.0326 499754.1 999
  138.0777 17935.6 35
  146.0231 15435.2 30
  166.1091 84887.9 169
  174.0545 103572.6 207
  200.0706 2894.3 5
  202.0858 398901.9 797
//