ACCESSION: MSBNK-Eawag-EQ025609
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0avi-9000000000-061c226f0d135e303d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.55
55.0291 C2H3N2+ 1 55.0291 1.01
55.0543 C4H7+ 1 55.0542 0.79
56.0131 C2H2NO+ 1 56.0131 0.53
56.0369 C2H4N2+ 1 56.0369 0.72
56.0495 C3H6N+ 1 56.0495 0.79
57.0447 C2H5N2+ 1 57.0447 0.1
58.0288 C2H4NO+ 1 58.0287 0.69
58.0652 C3H8N+ 1 58.0651 0.42
69.0084 C2HN2O+ 1 69.0083 0.59
69.0448 C3H5N2+ 1 69.0447 0.51
69.9924 C2NO2+ 1 69.9924 0.22
70.0526 C3H6N2+ 1 70.0525 0.43
71.0604 C3H7N2+ 1 71.0604 0.22
72.0444 C3H6NO+ 1 72.0444 0.41
80.0244 C3H2N3+ 1 80.0243 0.46
81.0322 C3H3N3+ 1 81.0321 0.88
83.024 C3H3N2O+ 1 83.024 0.37
85.0761 C4H9N2+ 1 85.076 0.53
96.0557 C4H6N3+ 1 96.0556 0.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0022 1633458.5 15
53.0386 1417440.2 13
53.9975 337405.8 3
55.0291 65758384 617
55.0543 7723787 72
56.0131 3850360 36
56.0369 40487176 380
56.0495 2747377.8 25
57.0447 2188030 20
58.0288 4384735.5 41
58.0652 15854227 148
69.0084 9472000 88
69.0448 106324992 999
69.9924 10791451 101
70.0526 24750738 232
71.0604 72613592 682
72.0444 1265579.9 11
80.0244 963527.7 9
81.0322 786817.7 7
83.024 8363183.5 78
85.0761 10716273 100
96.0557 233284.8 2
//
