ACCESSION: MSBNK-BAFG-CSL2311107451
RECORD_TITLE: Simazine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Simazine
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0781
CH$SMILES: CCNc1nc(Cl)nc(NCC)n1
CH$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: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.925 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0v4i-9710000000-1eedf00ff1ab17e40825
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  43.0384 6.3 197
  43.0553 0.7 21
  61.9837 10.1 316
  62.0052 0.7 21
  68.0285 31.9 999
  71.0632 11.3 353
  79.008 1.3 40
  79.0179 0.6 18
  90.0113 0.8 25
  96.056 15.2 476
  104.0008 27.8 870
  110.0445 0.4 12
  110.0604 0.5 15
  124.0864 11.9 372
  124.1111 0.4 12
  132.0315 16 501
  138.0762 1.2 37
  146.0207 0.7 21
  166.1061 3.2 100
  174.0515 3 93
  202.0841 16.1 504
//