ACCESSION: MSBNK-BAFG-CSL23111018814
RECORD_TITLE: Hexazinone; LC-ESI-QTOF; MS2; 120 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$NAME: Hexazinone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₂₀N₄O₂
CH$EXACT_MASS: 252.1586
CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
CH$LINK: CAS 51235-04-2
CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 8.427 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
MS$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$SPLASH: splash10-066r-9000000000-de5a937e17c910d719ed
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  30.0335 0.6 11
  35.9993 0.7 13
  37.0068 5.1 100
  38.0022 1.3 25
  38.0149 4.9 96
  39.0226 17.2 338
  41.0125 1.1 21
  41.0387 2.6 51
  41.9971 0.7 13
  42.0336 14 275
  44.0126 1.7 33
  44.0492 2.6 51
  53.0129 0.7 13
  55.0288 32.4 637
  55.0533 0.6 11
  56.0366 9.7 190
  57.0439 0.7 13
  58.0303 0.6 11
  58.0647 1 19
  60.9852 1 19
  69.0071 2.6 51
  69.0441 50.8 999
  69.9918 6 117
  70.0518 2.7 53
  71.0601 6.7 131
  83.0239 1 19
  85.0758 1.2 23
//