ACCESSION: MSBNK-LCSB-LU040703
RECORD_TITLE: 2,4,6-Tris(allyloxy)-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 45; 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 9319
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9316
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 22061246.75
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: splash10-001i-9000000000-64073e59123142db5cac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.98
53.0386 C4H5+ 1 53.0386 0.89
53.9974 C2NO+ 1 53.9974 0.1
54.0338 C3H4N+ 1 54.0338 0.3
55.0178 C3H3O+ 1 55.0178 -1.47
55.0542 C4H7+ 1 55.0542 -0.37
56.0131 C2H2NO+ 1 56.0131 0.59
56.0495 C3H6N+ 1 56.0495 0.24
58.0651 C3H8N+ 1 58.0651 0.21
65.0385 C5H5+ 1 65.0386 -1.24
66.0464 C5H6+ 1 66.0464 0.44
67.0543 C5H7+ 1 67.0542 0.72
67.9892 C3O2+ 1 67.9893 -0.56
68.0494 C4H6N+ 1 68.0495 -0.54
69.9923 C2NO2+ 1 69.9924 -0.48
70.0288 C3H4NO+ 1 70.0287 1.04
70.0649 C4H8N+ 1 70.0651 -2.78
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 0.5
82.0288 C4H4NO+ 1 82.0287 0.52
84.0444 C4H6NO+ 1 84.0444 0.71
87.0189 C2H3N2O2+ 1 87.0189 0.46
95.0493 C6H7O+ 1 95.0491 1.39
96.0445 C5H6NO+ 1 96.0444 1.03
96.0809 C6H10N+ 1 96.0808 0.94
99.0189 C3H3N2O2+ 1 99.0189 0.29
105.0448 C6H5N2+ 1 105.0447 0.96
124.076 C7H10NO+ 1 124.0757 2.51
125.0349 C5H5N2O2+ 1 125.0346 2.55
127.0503 C5H7N2O2+ 1 127.0502 0.77
130.0248 C3H4N3O3+ 1 130.0247 0.73
139.0506 C6H7N2O2+ 1 139.0502 3.19
142.025 C4H4N3O3+ 1 142.0247 1.87
170.056 C6H8N3O3+ 1 170.056 -0.33
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0022 69615 75
53.0386 59358.6 64
53.9974 10625.2 11
54.0338 6229.1 6
55.0178 2806 3
55.0542 10897.7 11
56.0131 60659.3 65
56.0495 10142.6 11
58.0651 34984.2 37
65.0385 16488.6 17
66.0464 9122.4 9
67.0543 3849.6 4
67.9892 3516.2 3
68.0494 10070 10
69.9923 59976.6 65
70.0288 3329.9 3
70.0649 4165.5 4
79.0542 521967.3 566
81.0699 921065.2 999
82.0288 123917.2 134
84.0444 179375.6 194
87.0189 154728.7 167
95.0493 11235.1 12
96.0445 7914.9 8
96.0809 16950.5 18
99.0189 46129.8 50
105.0448 4704.6 5
124.076 5937.3 6
125.0349 9409.6 10
127.0503 72964.9 79
130.0248 52097.9 56
139.0506 5543.4 6
142.025 6554.1 7
170.056 40796.5 44
//
