ACCESSION: MSBNK-CASMI_2016-SM847401
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8474

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$EXACT_MASS: 252.15863
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.051 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 224.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-2920000000-61b844f132ad49edc4fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.4
  71.0604 C3H7N2+ 1 71.0604 0.62
  72.0444 C3H6NO+ 1 72.0444 0.25
  83.024 C3H3N2O+ 1 83.024 -0.42
  83.0855 C6H11+ 1 83.0855 -0.31
  85.076 C4H9N2+ 1 85.076 -0.16
  101.0346 C3H5N2O2+ 1 101.0346 0
  114.0661 C4H8N3O+ 1 114.0662 -0.36
  128.082 C5H10N3O+ 1 128.0818 1.04
  171.0876 C6H11N4O2+ 1 171.0877 -0.31
  253.1659 C12H21N4O2+ 1 253.1659 -0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0544 604515 3
  71.0604 29710648 164
  72.0444 836326.6 4
  83.024 974076.7 5
  83.0855 1211133.4 6
  85.076 19281384 106
  101.0346 1869148.4 10
  114.0661 1679625 9
  128.082 563255.9 3
  171.0876 180969248 999
  253.1659 56957900 314
//