MassBank Record: SM835601



 Hexazinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM835601
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8356

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$LINK: CHEMSPIDER 36542
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.035 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1656 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-2920000000-190127b0641756c22851 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.54 58.0652 C3H8N+ 1 58.0651 1.84 71.0604 C3H7N2+ 1 71.0604 0.51 72.0444 C3H6NO+ 1 72.0444 0.56 83.024 C3H3N2O+ 1 83.024 -0.42 83.0855 C6H11+ 1 83.0855 -0.4 85.076 C4H9N2+ 1 85.076 -0.34 101.0345 C3H5N2O2+ 1 101.0346 -0.46 114.0661 C4H8N3O+ 1 114.0662 -0.36 128.0818 C5H10N3O+ 1 128.0818 -0.16 171.0875 C6H11N4O2+ 1 171.0877 -0.67 253.1658 C12H21N4O2+ 1 253.1659 -0.32 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 55.0544 147885.7 1 58.0652 83842.3 1 71.0604 13410524 180 72.0444 424682.1 5 83.024 639613.6 8 83.0855 608283 8 85.076 8692972 117 101.0345 1063228.4 14 114.0661 955381 12 128.0818 276555.8 3 171.0875 74197560 999 253.1658 21315524 286 //