ACCESSION: MSBNK-Eawag-EQ025605
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-9100000000-a481ef9cfd38bbe949ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.28
55.0543 C4H7+ 1 55.0542 0.79
56.0369 C2H4N2+ 1 56.0369 0.72
56.0495 C3H6N+ 1 56.0495 0.79
57.0446 C2H5N2+ 1 57.0447 -1.31
58.0288 C2H4NO+ 1 58.0287 0.51
58.0652 C3H8N+ 1 58.0651 0.42
69.0083 C2HN2O+ 1 69.0083 0.16
69.0448 C3H5N2+ 1 69.0447 1.24
69.9924 C2NO2+ 1 69.9924 0.5
70.0526 C3H6N2+ 1 70.0525 0.72
71.0604 C3H7N2+ 1 71.0604 -0.07
72.0443 C3H6NO+ 1 72.0444 -0.56
83.024 C3H3N2O+ 1 83.024 0.13
83.0855 C6H11+ 1 83.0855 0.16
85.076 C4H9N2+ 1 85.076 0.3
96.0557 C4H6N3+ 1 96.0556 0.48
101.0346 C3H5N2O2+ 1 101.0346 0.66
114.0663 C4H8N3O+ 1 114.0662 0.72
128.0819 C5H10N3O+ 1 128.0818 0.48
139.0614 C5H7N4O+ 1 139.0614 -0.34
171.0877 C6H11N4O2+ 1 171.0877 0.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0291 4226916.5 6
55.0543 31119144 50
56.0369 3831234.8 6
56.0495 1072935.2 1
57.0446 1272434 2
58.0288 9652701 15
58.0652 10513491 17
69.0083 5976743.5 9
69.0448 2774874.5 4
69.9924 5607473.5 9
70.0526 3162869 5
71.0604 617305344 999
72.0443 20944410 33
83.024 48235012 78
83.0855 9364569 15
85.076 344654592 557
96.0557 3337567.2 5
101.0346 39604980 64
114.0663 26683754 43
128.0819 5239862.5 8
139.0614 829979.9 1
171.0877 107478760 173
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