ACCESSION: MSBNK-UFZ-WANA0275213166PH
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 70%; 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$NAME: Simazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 8.699 min

MS$FOCUSED_ION: BASE_PEAK 228.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42494856
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$SPLASH: splash10-0fl1-5910000000-893983a3c564be100d12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -2.32
  68.0242 C2H2N3+ 1 68.0243 -1.36
  71.0603 C3H7N2+ 1 71.0604 -0.98
  79.0057 CH4ClN2+ 1 79.0058 -0.29
  90.0106 C3H5ClN+ 1 90.0105 0.64
  96.0557 C4H6N3+ 1 96.0556 0.69
  104.0011 C2H3ClN3+ 1 104.001 0.51
  107.0371 C3H8ClN2+ 1 107.0371 0.25
  110.0461 C3H4N5+ 1 110.0461 -0.37
  124.087 C6H10N3+ 1 124.0869 0.61
  132.0324 C4H7ClN3+ 1 132.0323 0.74
  138.0775 C5H8N5+ 1 138.0774 0.7
  146.0228 C3H5ClN5+ 1 146.0228 0.34
  166.1089 C7H12N5+ 1 166.1087 0.94
  174.0542 C5H9ClN5+ 1 174.0541 0.78
  202.0856 C7H13ClN5+ 1 202.0854 0.86
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9791 116949.6 29
  68.0242 1657649.5 418
  71.0603 2617527.5 661
  79.0057 249633.4 63
  90.0106 172674.1 43
  96.0557 3469680.5 876
  104.0011 3479092 878
  107.0371 25409 6
  110.0461 32475.6 8
  124.087 3165776.8 799
  132.0324 3955975.2 999
  138.0775 189577.4 47
  146.0228 183292.3 46
  166.1089 639995.6 161
  174.0542 756070.4 190
  202.0856 1394674.2 352
//