ACCESSION: MSBNK-BAFG-CSL2311106419
RECORD_TITLE: Cyanazine; 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$NAME: Cyanazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0wu0-8920000000-2d9758b356e2cdd0494f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  43.0375 5.2 105
  58.0714 1 20
  61.984 6.2 125
  68.0293 33.5 677
  68.0652 0.7 14
  71.0638 20 404
  79.0079 9 182
  79.0257 0.5 10
  83.0629 12.7 256
  90.0125 2.3 46
  95.0638 0.8 16
  96.0569 24.6 497
  96.088 0.8 16
  104.002 49.4 999
  104.0307 1.1 22
  108.0557 2.8 56
  108.0769 0.5 10
  110.0469 3.2 64
  110.0694 3.2 64
  111.0781 1.1 22
  119.0355 6.8 137
  132.0318 22.3 450
  136.0867 9.5 192
  138.0773 2.4 48
  138.0917 0.8 16
  144.0313 1.6 32
  146.0225 5.9 119
  150.0774 1.1 22
  172.0425 0.5 10
  173.0588 3 60
  174.0534 7.1 143
  177.0889 0.7 14
  178.1073 2.1 42
  186.0536 1.8 36
  205.1197 0.9 18
  214.0846 26.8 541
  241.0922 0.6 12
//