ACCESSION: MSBNK-Eawag-EQ025606
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 256

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$EXACT_MASS: 252.15810
CH$SMILES: n1(C2CCCCC2)c(n(c(N(C)C)nc1=O)C)=O
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$LINK: KEGG C10926
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.1657
MS$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 1.9.6

PK$SPLASH: splash10-00dr-9000000000-c643cb3a05905f5033ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  55.0291 C2H3N2+ 1 55.0291 0.83
  55.0543 C4H7+ 1 55.0542 0.61
  56.0131 C2H2NO+ 1 56.0131 0.71
  56.0369 C2H4N2+ 1 56.0369 0.36
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0448 C2H5N2+ 1 57.0447 0.62
  58.0288 C2H4NO+ 1 58.0287 0.34
  58.0652 C3H8N+ 1 58.0651 0.42
  69.0084 C2HN2O+ 1 69.0083 0.45
  69.0448 C3H5N2+ 1 69.0447 0.8
  69.9924 C2NO2+ 1 69.9924 0.5
  70.0526 C3H6N2+ 1 70.0525 0.58
  71.0604 C3H7N2+ 1 71.0604 -0.07
  72.0444 C3H6NO+ 1 72.0444 -0.28
  83.024 C3H3N2O+ 1 83.024 0.13
  83.0855 C6H11+ 1 83.0855 0.04
  85.076 C4H9N2+ 1 85.076 0.3
  96.0556 C4H6N3+ 1 96.0556 0.17
  101.0346 C3H5N2O2+ 1 101.0346 0.56
  114.0663 C4H8N3O+ 1 114.0662 0.63
  128.082 C5H10N3O+ 1 128.0818 1.26
  139.0615 C5H7N4O+ 1 139.0614 0.45
  171.0877 C6H11N4O2+ 1 171.0877 0.4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0386 736852.5 1
  55.0291 8172782.5 13
  55.0543 32951664 56
  56.0131 1303367.8 2
  56.0369 7731109.5 13
  56.0495 2450407.2 4
  57.0448 854570.8 1
  58.0288 14614627 24
  58.0652 26534672 45
  69.0084 10298877 17
  69.0448 8005894 13
  69.9924 9087819 15
  70.0526 8662659 14
  71.0604 587173440 999
  72.0444 20578252 35
  83.024 53803116 91
  83.0855 5054341.5 8
  85.076 301225984 512
  96.0556 5397705 9
  101.0346 20158948 34
  114.0663 13383042 22
  128.082 1873684.1 3
  139.0615 871764.4 1
  171.0877 16276785 27
//