ACCESSION: MSBNK-BAFG-CSL2311106429
RECORD_TITLE: Cyanazine; LC-ESI-QTOF; MS2; 30 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$NAME: Cyanazine
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₉H₁₃ClN₆
CH$EXACT_MASS: 240.089
CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS 21725-46-2
CH$LINK: INCHIKEY MZZBPDKVEFVLFF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 9.107 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 241.0963
MS$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$SPLASH: splash10-03di-2590000000-7337393a7adca3afc640
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  68.0284 10.9 46
  71.0633 10.9 46
  79.0086 6.1 26
  83.0621 5.6 24
  90.0109 3.4 14
  96.0567 32.7 140
  104.0015 33.4 143
  110.071 7 30
  119.0372 12.3 52
  132.0322 31.7 136
  136.0866 13.7 58
  138.0776 3.3 14
  146.0223 8.4 36
  163.0966 4.9 21
  173.0587 8.8 37
  174.0536 23.2 99
  177.0877 4.9 21
  178.1079 6.7 28
  186.053 5.1 21
  205.1183 13.4 57
  214.0859 232.2 999
  241.096 33.2 142
//