ACCESSION: MSBNK-LCSB-LU040701
RECORD_TITLE: 2,4,6-Tris(allyloxy)-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 15; 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 9326
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9324
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 20300629.04688
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-9410000000-d508b22561c8e2bba65d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 -0.04
55.0542 C4H7+ 1 55.0542 0.11
56.0132 C2H2NO+ 1 56.0131 1.21
58.0651 C3H8N+ 1 58.0651 -0.12
69.9925 C2NO2+ 1 69.9924 1.59
79.0542 C6H7+ 1 79.0542 -0.57
81.0699 C6H9+ 1 81.0699 -0.16
82.0287 C4H4NO+ 1 82.0287 -0.13
84.0444 C4H6NO+ 1 84.0444 -0.2
87.0189 C2H3N2O2+ 1 87.0189 0.02
96.0443 C5H6NO+ 1 96.0444 -1.43
96.0808 C6H10N+ 1 96.0808 0.23
99.019 C3H3N2O2+ 1 99.0189 0.52
124.0759 C7H10NO+ 1 124.0757 2.08
125.0346 C5H5N2O2+ 1 125.0346 0.48
127.0502 C5H7N2O2+ 1 127.0502 0.05
130.0247 C3H4N3O3+ 1 130.0247 0.03
139.0502 C6H7N2O2+ 1 139.0502 0.23
142.0248 C4H4N3O3+ 1 142.0247 0.47
165.0656 C8H9N2O2+ 1 165.0659 -1.61
170.056 C6H8N3O3+ 1 170.056 -0.33
196.0717 C8H10N3O3+ 1 196.0717 0.19
208.0717 C9H10N3O3+ 1 208.0717 0.1
250.1186 C12H16N3O3+ 1 250.1186 0.05
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0022 22841.7 12
53.0386 8403 4
55.0542 8839.9 4
56.0132 4927.5 2
58.0651 46025.4 24
69.9925 6503.1 3
79.0542 203865 109
81.0699 1858875.4 999
82.0287 52751.3 28
84.0444 97418.2 52
87.0189 158806.7 85
96.0443 3932.4 2
96.0808 11405.8 6
99.019 34904.3 18
124.0759 19254.9 10
125.0346 19998.6 10
127.0502 140913.3 75
130.0247 131692.8 70
139.0502 13940.4 7
142.0248 8651 4
165.0656 3959.7 2
170.056 808098.9 434
196.0717 7078.5 3
208.0717 113636.4 61
250.1186 290714.5 156
//
