ACCESSION: MSBNK-LCSB-LU040705
RECORD_TITLE: 2,4,6-Tris(allyloxy)-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 75; 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 407
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9282
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9280
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2,4,6-Tris(allyloxy)-1,3,5-triazine
CH$NAME: Triallyl cyanurate
CH$NAME: 2,4,6-tris(prop-2-enoxy)-1,3,5-triazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15N3O3
CH$EXACT_MASS: 249.1113
CH$SMILES: C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1
CH$IUPAC: InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2
CH$LINK: CAS
101-37-1
CH$LINK: PUBCHEM
CID:7555
CH$LINK: INCHIKEY
BJELTSYBAHKXRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7274
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.729 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 250.1186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18746697.75
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: splash10-0fc0-9000000000-2b46e59969cbad04f6c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.86
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 1.04
53.9974 C2NO+ 1 53.9974 0.1
54.0339 C3H4N+ 1 54.0338 1.14
55.0179 C3H3O+ 1 55.0178 0.96
55.0543 C4H7+ 1 55.0542 1.08
56.0131 C2H2NO+ 1 56.0131 0.73
56.0495 C3H6N+ 1 56.0495 0.51
58.0651 C3H8N+ 1 58.0651 -0.25
65.0386 C5H5+ 1 65.0386 0.17
66.0464 C5H6+ 1 66.0464 0.56
67.0543 C5H7+ 1 67.0542 0.95
68.0494 C4H6N+ 1 68.0495 -0.76
68.9971 C3HO2+ 1 68.9971 -0.6
69.9924 C2NO2+ 1 69.9924 0.07
77.0385 C6H5+ 1 77.0386 -1.18
79.0543 C6H7+ 1 79.0542 0.4
81.0699 C6H9+ 1 81.0699 0.5
82.0288 C4H4NO+ 1 82.0287 0.43
84.0445 C4H6NO+ 1 84.0444 0.8
87.019 C2H3N2O2+ 1 87.0189 0.72
95.0492 C6H7O+ 2 95.0491 0.42
96.0445 C5H6NO+ 1 96.0444 0.79
99.019 C3H3N2O2+ 1 99.0189 1.13
105.045 C6H5N2+ 1 105.0447 2.34
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.023 4153.1 11
53.0022 96318.6 264
53.0386 107659.4 295
53.9974 15801.2 43
54.0339 24168.1 66
55.0179 3122.9 8
55.0543 12208.5 33
56.0131 102006.6 280
56.0495 8949.2 24
58.0651 15320.7 42
65.0386 24440 67
66.0464 17087.9 46
67.0543 2733.8 7
68.0494 5967.6 16
68.9971 3015.2 8
69.9924 138914.6 381
77.0385 4145.2 11
79.0543 363432.9 999
81.0699 199498 548
82.0288 51824.8 142
84.0445 36061.4 99
87.019 47770.4 131
95.0492 35484.5 97
96.0445 4578 12
99.019 7435.9 20
105.045 10805.1 29
//
