ACCESSION: MSBNK-LCSB-LU040704
RECORD_TITLE: 2,4,6-Tris(allyloxy)-1,3,5-triazine; 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 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 9293
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9291
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 19658434.875
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: splash10-003r-9000000000-c6e04d7678da73635f95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.04
53.0022 C3HO+ 1 53.0022 0.91
53.0386 C4H5+ 1 53.0386 0.53
53.9975 C2NO+ 1 53.9974 1.02
54.0338 C3H4N+ 1 54.0338 -0.2
55.0543 C4H7+ 1 55.0542 0.46
56.0131 C2H2NO+ 1 56.0131 -0.09
56.0495 C3H6N+ 1 56.0495 0.85
58.0651 C3H8N+ 1 58.0651 -0.32
65.0386 C5H5+ 1 65.0386 0.4
66.0464 C5H6+ 1 66.0464 -0.48
67.9892 C3O2+ 1 67.9893 -0.79
68.0494 C4H6N+ 1 68.0495 -0.54
69.9923 C2NO2+ 1 69.9924 -0.37
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.13
82.0287 C4H4NO+ 1 82.0287 -0.32
84.0444 C4H6NO+ 1 84.0444 0.34
87.0189 C2H3N2O2+ 1 87.0189 0.28
95.0492 C6H7O+ 2 95.0491 0.5
96.0443 C5H6NO+ 1 96.0444 -0.87
96.0808 C6H10N+ 1 96.0808 0.31
99.0188 C3H3N2O2+ 1 99.0189 -0.87
105.0449 C6H5N2+ 1 105.0447 1.54
127.0502 C5H7N2O2+ 1 127.0502 -0.25
130.0249 C3H4N3O3+ 1 130.0247 1.55
170.0568 C6H8N3O3+ 1 170.056 4.52
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.0229 3090 5
53.0022 94587.1 180
53.0386 94592.1 180
53.9975 15104.9 28
54.0338 12481.7 23
55.0543 11124.1 21
56.0131 101589.2 193
56.0495 12941.8 24
58.0651 27570.4 52
65.0386 20207.6 38
66.0464 12723.2 24
67.9892 3779.5 7
68.0494 11878.8 22
69.9923 107959.8 206
79.0542 523213.2 999
81.0699 489541.2 934
82.0287 93656.6 178
84.0444 105714.6 201
87.0189 96692.5 184
95.0492 19376.9 36
96.0443 4223.1 8
96.0808 8489.4 16
99.0188 18247.9 34
105.0449 8680.6 16
127.0502 12408.4 23
130.0249 10827.8 20
170.0568 3446.9 6
//
