ACCESSION: MSBNK-BAFG-CSL2311106424
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$SPLASH: splash10-0ik9-8960000000-cef218baec3c39f93d75
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.0376 4.6 80
  43.0594 0.6 10
  58.0696 0.9 15
  61.9829 7.6 133
  68.0288 28.8 504
  71.0644 13.1 229
  79.0083 7.4 129
  83.0624 7.1 124
  90.0112 1.9 33
  95.0615 0.7 12
  96.0568 17.8 311
  104.0016 32.6 571
  104.0465 0.7 12
  108.0553 1.5 26
  110.046 1.9 33
  110.0705 3.9 68
  111.0782 0.7 12
  119.0366 4.3 75
  132.0323 16.4 287
  136.0863 7.4 129
  138.0772 1.6 28
  144.0332 1.5 26
  146.0218 4.8 84
  150.0786 0.8 14
  163.0977 1.2 21
  173.0596 3.2 56
  174.0548 8.6 150
  177.0881 1.4 24
  178.1088 2.6 45
  186.054 2 35
  205.1196 3.8 66
  214.0856 57 999
  241.0954 12.3 215
//