ACCESSION: MSBNK-UFZ-WANA027525AF82PH
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0v4j-9600000000-4552463b024a6b68abaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.89
  68.0243 C2H2N3+ 1 68.0243 -0.91
  71.0603 C3H7N2+ 1 71.0604 -0.66
  79.0058 CH4ClN2+ 1 79.0058 0.58
  90.0106 C3H5ClN+ 1 90.0105 1.32
  96.0557 C4H6N3+ 1 96.0556 1.25
  104.0011 C2H3ClN3+ 1 104.001 1.02
  107.0371 C3H8ClN2+ 1 107.0371 0.53
  110.0462 C3H4N5+ 1 110.0461 0.74
  124.0871 C6H10N3+ 1 124.0869 1.1
  132.0325 C4H7ClN3+ 1 132.0323 1.31
  138.0776 C5H8N5+ 1 138.0774 1.14
  146.023 C3H5ClN5+ 1 146.0228 1.7
  166.1089 C7H12N5+ 1 166.1087 1.21
  174.0544 C5H9ClN5+ 1 174.0541 1.48
  202.0857 C7H13ClN5+ 1 202.0854 1.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9791 193053.4 87
  68.0243 1741122.6 788
  71.0603 1422566.2 644
  79.0058 127380.8 57
  90.0106 65763.2 29
  96.0557 1476697 669
  104.0011 2204557.2 999
  107.0371 7280.7 3
  110.0462 21457.7 9
  124.0871 333879.1 151
  132.0325 569356 258
  138.0776 56105.3 25
  146.023 58324.2 26
  166.1089 51134.1 23
  174.0544 68127.9 30
  202.0857 35806.6 16
//