ACCESSION: MSBNK-UFZ-WANA027513D9F1PH
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0uk9-1970000000-586a677eae949ed413a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -0.93
  68.0243 C2H2N3+ 1 68.0243 -0.91
  71.0604 C3H7N2+ 1 71.0604 -0.32
  79.0058 CH4ClN2+ 1 79.0058 0.52
  90.0105 C3H5ClN+ 1 90.0105 -0.1
  96.0558 C4H6N3+ 1 96.0556 1.41
  104.0011 C2H3ClN3+ 1 104.001 1.26
  107.0373 C3H8ClN2+ 1 107.0371 2.11
  124.0871 C6H10N3+ 1 124.0869 1.27
  132.0325 C4H7ClN3+ 1 132.0323 1.3
  138.0776 C5H8N5+ 1 138.0774 1.11
  146.0231 C3H5ClN5+ 1 146.0228 2
  166.1089 C7H12N5+ 1 166.1087 1.33
  174.0543 C5H9ClN5+ 1 174.0541 1.42
  202.0857 C7H13ClN5+ 1 202.0854 1.32
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.9791 4340.5 2
  68.0243 60270.5 35
  71.0604 122267.3 72
  79.0058 14842.2 8
  90.0105 15720 9
  96.0558 219261.9 129
  104.0011 157187 92
  107.0373 6300.5 3
  124.0871 762606.4 450
  132.0325 800452.6 473
  138.0776 20130.1 11
  146.0231 14603 8
  166.1089 140016.9 82
  174.0543 192001.7 113
  202.0857 1690505.9 999
//