ACCESSION: MSBNK-BAFG-CSL23111018808
RECORD_TITLE: Hexazinone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-06di-9000000000-159e198e99c4eb9ac972
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  30.0335 1.3 15
  37.0074 4.3 52
  38.0027 0.8 9
  38.0144 2.6 31
  39.023 14.9 182
  41.0383 3.8 46
  42.0334 19.2 235
  44.0119 1.3 15
  44.0497 9.2 112
  53.0377 1.1 13
  55.0289 41.3 505
  55.0537 2.7 33
  56.0136 1 12
  56.0364 21.6 264
  57.0442 1.3 15
  58.0288 1.8 22
  58.0651 4.8 58
  60.9861 1 12
  69.0085 4.8 58
  69.0442 81.6 999
  69.9918 8.9 108
  70.0518 14.5 177
  71.0599 33.1 405
  83.0234 4.7 57
  85.0749 6 73
//