ACCESSION: MSBNK-LCSB-LU057706
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 90; 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 7963
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7962
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 19324232.625
MS$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$SPLASH: splash10-00dr-9000000000-37cc61874eb568786da9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.34
53.0386 C4H5+ 1 53.0386 0.15
55.0291 C2H3N2+ 1 55.0291 -0.08
55.0542 C4H7+ 1 55.0542 -0.11
56.0131 C2H2NO+ 1 56.0131 0.52
56.0369 C2H4N2+ 1 56.0369 -0.81
56.0494 C3H6N+ 1 56.0495 -0.51
57.0447 C2H5N2+ 1 57.0447 -0.23
58.0287 C2H4NO+ 1 58.0287 -0.63
58.0651 C3H8N+ 1 58.0651 -0.58
69.0083 C2HN2O+ 1 69.0083 -1.01
69.0447 C3H5N2+ 1 69.0447 -0.69
69.9923 C2NO2+ 1 69.9924 -0.73
70.0525 C3H6N2+ 1 70.0525 -0.38
71.0603 C3H7N2+ 1 71.0604 -1.15
72.0443 C3H6NO+ 1 72.0444 -1.08
83.0239 C3H3N2O+ 1 83.024 -0.63
83.0855 C6H11+ 1 83.0855 -0.35
85.076 C4H9N2+ 1 85.076 -0.56
96.0556 C4H6N3+ 2 96.0556 -0.51
101.0345 C3H5N2O2+ 1 101.0346 -0.43
114.0661 C4H8N3O+ 2 114.0662 -0.35
128.0819 C5H10N3O+ 2 128.0818 0.1
139.0614 C5H7N4O+ 2 139.0614 -0.23
171.0876 C6H11N4O2+ 1 171.0877 -0.4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0022 8468.4 1
53.0386 9993.4 1
55.0291 93927.2 12
55.0542 391587.6 53
56.0131 18680.6 2
56.0369 79063.4 10
56.0494 30063.5 4
57.0447 14228.1 1
58.0287 177132.8 24
58.0651 367539.9 50
69.0083 118142.6 16
69.0447 109646.5 14
69.9923 102226.1 13
70.0525 105552.3 14
71.0603 7312812 999
72.0443 263290.9 35
83.0239 657611.9 89
83.0855 52647.6 7
85.076 3702468.8 505
96.0556 64393.8 8
101.0345 225533.1 30
114.0661 159819.5 21
128.0819 18350.3 2
139.0614 10112.6 1
171.0876 126493.6 17
//
