ACCESSION: MSBNK-LCSB-LU057704
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 577
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8007
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8006
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 252.1586
CH$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 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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.350 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19190880.875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-9400000000-7c989b0eb74093b07779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.029 C2H3N2+ 1 55.0291 -1.6
55.0542 C4H7+ 1 55.0542 0.1
56.0368 C2H4N2+ 1 56.0369 -1.56
57.0447 C2H5N2+ 1 57.0447 -1.1
58.0287 C2H4NO+ 1 58.0287 -0.1
58.0651 C3H8N+ 1 58.0651 0.02
69.0083 C2HN2O+ 1 69.0083 -0.9
69.0447 C3H5N2+ 1 69.0447 0.19
69.9923 C2NO2+ 1 69.9924 -0.41
70.0525 C3H6N2+ 1 70.0525 -1.04
71.0603 C3H7N2+ 1 71.0604 -0.72
72.0444 C3H6NO+ 1 72.0444 -0.56
83.024 C3H3N2O+ 1 83.024 -0.18
83.0855 C6H11+ 1 83.0855 -0.25
85.076 C4H9N2+ 1 85.076 -0.11
96.0556 C4H6N3+ 2 96.0556 -0.74
101.0346 C3H5N2O2+ 1 101.0346 0.17
114.0662 C4H8N3O+ 2 114.0662 0.05
115.0503 C4H7N2O2+ 1 115.0502 1
126.0299 C4H4N3O2+ 1 126.0298 1.02
128.0818 C5H10N3O+ 2 128.0818 -0.14
171.0876 C6H11N4O2+ 1 171.0877 -0.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.029 17558.1 2
55.0542 225363.4 36
56.0368 21606.7 3
57.0447 17712.1 2
58.0287 42688.2 6
58.0651 42568.9 6
69.0083 17322.9 2
69.0447 15176.3 2
69.9923 16536.1 2
70.0525 16817.1 2
71.0603 6185362 999
72.0444 202827 32
83.024 338534.7 54
83.0855 174628.8 28
85.076 3639345 587
96.0556 9418.8 1
101.0346 435351.6 70
114.0662 344026.4 55
115.0503 7996.7 1
126.0299 7433.5 1
128.0818 85649.4 13
171.0876 4036932 652
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