ACCESSION: MSBNK-BAFG-CSL23111018816
RECORD_TITLE: Hexazinone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-066r-9000000000-941ae2dbb0df85142bb7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  30.0331 1.2 18
  35.9998 0.7 11
  37.0069 4.5 70
  38.0021 0.8 12
  38.0147 3.2 50
  39.0229 15 235
  41.0136 0.9 14
  41.038 3.7 58
  41.9967 0.7 11
  42.0332 15.5 243
  44.0131 2 31
  44.0491 5.3 83
  53.0383 0.7 11
  55.0288 34.8 547
  55.0534 1.5 23
  56.0127 0.8 12
  56.0359 14.7 231
  57.0445 1.2 18
  58.0275 1.1 17
  58.0646 2.1 33
  60.9863 1.5 23
  69.0076 3.2 50
  69.0442 63.5 999
  69.9916 7.7 121
  70.0518 5.5 86
  71.0598 13.8 217
  83.0234 2.2 34
  85.0748 1.8 28
//