ACCESSION: MSBNK-UFZ-WANA009711C9CFPH
RECORD_TITLE: Hexazinone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Hexazinone
CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₀N₄O₂
CH$EXACT_MASS: 252.15862588
CH$SMILES: CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
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$LINK: CHEBI 5705
CH$LINK: KEGG C10926
CH$LINK: PUBCHEM CID:39965
CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36542
CH$LINK: COMPTOX DTXSID4024145

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.824 min

MS$FOCUSED_ION: BASE_PEAK 253.1671
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57449652
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00di-0900000000-46cfc3fa4266b4bc6076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.53
  71.0603 C3H7N2+ 1 71.0604 -1.08
  83.0856 C6H11+ 1 83.0855 0.41
  85.076 C4H9N2+ 1 85.076 0.22
  101.0347 C3H5N2O2+ 1 101.0346 1.43
  114.0661 C4H8N3O+ 1 114.0662 -0.79
  171.0878 C6H11N4O2+ 1 171.0877 0.58
  253.1661 C12H21N4O2+ 1 253.1659 0.88
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.054 31257.2 1
  71.0603 569018.2 22
  83.0856 159421.4 6
  85.076 799902.1 31
  101.0347 37643 1
  114.0661 40638.1 1
  171.0878 25017932 999
  253.1661 1084367.6 43
//