ACCESSION: MSBNK-Athens_Univ-AU260206
RECORD_TITLE: Hexazinone; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2602

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$EXACT_MASS: 252.1586259
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.118 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 253.1664
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-6900000000-89b0955de4bce72d6d20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0538 C4H7+ 1 55.0542 -7.94
  71.06 C3H7N2+ 1 71.0604 -4.78
  72.0438 C3H6NO+ 2 72.0444 -7.69
  72.0632 C2[13]CH7N2+ 1 72.0643 -15.04
  83.0238 C3H3N2O+ 1 83.024 -2.35
  83.0854 C6H11+ 1 83.0855 -1.94
  85.0759 C4H9N2+ 1 85.076 -1.27
  86.0791 C3[13]CH9N2+ 1 86.0799 -9.61
  101.0351 C3H5N2O2+ 1 101.0346 5.38
  114.0673 C6H10O2+ 2 114.0675 -1.83
  128.0819 C5H10N3O+ 2 128.0818 0.42
  171.0875 C6H11N4O2+ 2 171.0877 -0.74
  172.0897 C5[13]CH11N4O2+ 1 172.0916 -10.65
  173.0911 C6H11N4O[18]O+ 1 173.0924 -7.49
  253.1662 C12H21N4O2+ 1 253.1659 1.02
  254.1689 C11[13]CH21N4O2+ 1 254.1698 -3.76
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0538 17276 14
  71.06 465540 384
  72.0438 17480 14
  72.0632 12120 10
  83.0238 24620 20
  83.0854 37244 30
  85.0759 457552 377
  86.0791 13012 10
  101.0351 33856 27
  114.0673 22068 18
  128.0819 7072 5
  171.0875 1210004 999
  172.0897 129028 106
  173.0911 8272 6
  253.1662 100464 82
  254.1689 10980 9
//