ACCESSION: MSBNK-BAFG-CSL23111018806
RECORD_TITLE: Hexazinone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-05n0-9000000000-a838be1afa64ed478cf6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  35.9997 1.1 45
  37.007 6.3 262
  38.0027 0.9 37
  38.0149 7.5 312
  39.0227 15.5 645
  41.014 0.9 37
  41.0379 1.7 70
  41.9974 0.9 37
  42.0334 8.3 345
  44.0122 2.5 104
  44.0487 0.9 37
  53.0116 1.1 45
  53.0373 0.4 16
  55.0286 24 999
  56.0364 2.4 99
  57.0443 0.5 20
  60.986 1.2 49
  69.0075 1.4 58
  69.044 23.5 978
  69.9917 3.6 149
  70.053 0.5 20
  71.0591 1.3 54
//