ACCESSION: MSBNK-BAFG-CSL2311106418
RECORD_TITLE: Cyanazine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0gb9-9400000000-e9593ce1dd01748dc88f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.0392 7.8 179
  56.0559 0.4 9
  58.0714 1.2 27
  61.9844 12.7 291
  67.0323 1 22
  68.0289 43.5 999
  71.0637 13.3 305
  79.0089 7.4 169
  83.0624 8.5 195
  90.0122 0.9 20
  96.0561 9.8 225
  96.0934 0.7 16
  104.0016 35.8 822
  104.0301 0.9 20
  108.0531 1 22
  108.0627 0.5 11
  110.0464 1.2 27
  110.0722 1.2 27
  119.0363 1.3 29
  132.0319 5.2 119
  136.086 1.2 27
  138.0766 0.8 18
  138.0954 0.6 13
  146.0216 1.5 34
  146.0337 0.5 11
  172.036 0.6 13
  174.0529 1 22
  214.0815 1 22
//