ACCESSION: MSBNK-LCSB-LU040702
RECORD_TITLE: 2,4,6-Tris(allyloxy)-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 21508760.15625
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: splash10-001i-9200000000-72e5944f08a8e5541747
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.46
53.9975 C2NO+ 1 53.9974 0.73
55.0543 C4H7+ 1 55.0542 1.08
56.0131 C2H2NO+ 1 56.0131 -0.49
56.0495 C3H6N+ 1 56.0495 -0.37
58.0652 C3H8N+ 1 58.0651 0.6
65.0386 C5H5+ 1 65.0386 -0.3
66.0465 C5H6+ 1 66.0464 1.48
68.0494 C4H6N+ 1 68.0495 -0.65
69.9922 C2NO2+ 1 69.9924 -2.01
70.0285 C3H4NO+ 1 70.0287 -2.99
70.065 C4H8N+ 1 70.0651 -1.15
79.0542 C6H7+ 1 79.0542 -0.28
81.0699 C6H9+ 1 81.0699 -0.16
82.0287 C4H4NO+ 1 82.0287 -0.32
84.0444 C4H6NO+ 1 84.0444 -0.11
87.0189 C2H3N2O2+ 1 87.0189 0.02
95.0492 C6H7O+ 2 95.0491 0.18
96.0444 C5H6NO+ 1 96.0444 -0.16
96.0808 C6H10N+ 1 96.0808 -0.01
99.0189 C3H3N2O2+ 1 99.0189 0.13
105.045 C6H5N2+ 1 105.0447 2.27
124.0758 C7H10NO+ 1 124.0757 0.67
125.0346 C5H5N2O2+ 1 125.0346 0.48
127.0503 C5H7N2O2+ 1 127.0502 0.41
130.0248 C3H4N3O3+ 1 130.0247 0.61
139.0502 C6H7N2O2+ 1 139.0502 0.12
142.025 C4H4N3O3+ 1 142.0247 1.76
165.0661 C8H9N2O2+ 1 165.0659 1.44
170.0561 C6H8N3O3+ 1 170.056 0.3
196.0718 C8H10N3O3+ 1 196.0717 0.5
208.0717 C9H10N3O3+ 1 208.0717 0.32
250.1186 C12H16N3O3+ 1 250.1186 0.05
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0022 46362.1 30
53.0386 22852.7 14
53.9975 11105.4 7
55.0543 10829.8 7
56.0131 19990.4 13
56.0495 4568.6 2
58.0652 52016.8 33
65.0386 11116.8 7
66.0465 3411.2 2
68.0494 8502.2 5
69.9922 18490.2 12
70.0285 3847.7 2
70.065 3563.9 2
79.0542 387700.4 252
81.0699 1533621 999
82.0287 86375.5 56
84.0444 172467.5 112
87.0189 222802.4 145
95.0492 2778.7 1
96.0444 8187.5 5
96.0808 21823.2 14
99.0189 69764.5 45
105.045 2393.4 1
124.0758 16417 10
125.0346 27318.5 17
127.0503 169749.7 110
130.0248 136855.6 89
139.0502 12624.5 8
142.025 6904.7 4
165.0661 6240.4 4
170.0561 307867.5 200
196.0718 4091.9 2
208.0717 45715.1 29
250.1186 45684.2 29
//
