ACCESSION: MSBNK-Eawag-EQ025607
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-00di-9000000000-9184222287254a7b9d81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0387 C4H5+ 1 53.0386 1.57
55.0291 C2H3N2+ 1 55.0291 0.83
55.0543 C4H7+ 1 55.0542 0.79
56.0131 C2H2NO+ 1 56.0131 0.71
56.0369 C2H4N2+ 1 56.0369 0.54
56.0495 C3H6N+ 1 56.0495 0.61
57.0448 C2H5N2+ 1 57.0447 0.97
58.0288 C2H4NO+ 1 58.0287 0.69
58.0652 C3H8N+ 1 58.0651 0.59
69.0084 C2HN2O+ 1 69.0083 0.45
69.0448 C3H5N2+ 1 69.0447 0.51
69.9924 C2NO2+ 1 69.9924 0.5
70.0526 C3H6N2+ 1 70.0525 0.58
71.0604 C3H7N2+ 1 71.0604 0.08
72.0444 C3H6NO+ 1 72.0444 -0.14
83.024 C3H3N2O+ 1 83.024 0.25
85.076 C4H9N2+ 1 85.076 0.3
96.0557 C4H6N3+ 1 96.0556 0.48
101.0346 C3H5N2O2+ 1 101.0346 0.66
114.0662 C4H8N3O+ 1 114.0662 0.37
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0022 925369.1 2
53.0387 1333932.2 3
55.0291 23224768 58
55.0543 27740552 69
56.0131 4009795.8 10
56.0369 21184892 52
56.0495 6021408.5 15
57.0448 887418 2
58.0288 14887702 37
58.0652 49145940 122
69.0084 14283603 35
69.0448 34939516 87
69.9924 11558173 28
70.0526 32996350 82
71.0604 399371872 999
72.0444 11712662 29
83.024 44999984 112
85.076 147208144 368
96.0557 4974653 12
101.0346 2614853.5 6
114.0662 1903574.1 4
//
