ACCESSION: MSBNK-UFZ-WANA0275237762PH
RECORD_TITLE: Simazine; 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$NAME: Simazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0g5a-9800000000-9cdcfc54caacb9cf98d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.89
  68.0243 C2H2N3+ 1 68.0243 -0.69
  71.0604 C3H7N2+ 1 71.0604 -0.34
  79.0058 CH4ClN2+ 1 79.0058 0.77
  90.0106 C3H5ClN+ 1 90.0105 1.32
  96.0558 C4H6N3+ 1 96.0556 1.41
  104.0011 C2H3ClN3+ 1 104.001 1.24
  107.0372 C3H8ClN2+ 1 107.0371 1.53
  110.0463 C3H4N5+ 1 110.0461 1.29
  124.0871 C6H10N3+ 1 124.0869 1.28
  132.0325 C4H7ClN3+ 1 132.0323 1.54
  138.0777 C5H8N5+ 1 138.0774 1.69
  146.023 C3H5ClN5+ 1 146.0228 1.49
  166.109 C7H12N5+ 1 166.1087 1.58
  174.0544 C5H9ClN5+ 1 174.0541 1.57
  202.0857 C7H13ClN5+ 1 202.0854 1.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9791 164730.2 58
  68.0243 1619915.4 580
  71.0604 1875455.5 671
  79.0058 171914.6 61
  90.0106 95901.1 34
  96.0558 2258380 808
  104.0011 2789280.8 999
  107.0372 18446.1 6
  110.0463 30786.8 11
  124.0871 1063030 380
  132.0325 1485589.1 532
  138.0777 127860 45
  146.023 84986.6 30
  166.109 199579.5 71
  174.0544 238475.7 85
  202.0857 225270 80
//