ACCESSION: MSBNK-LCSB-LU040706
RECORD_TITLE: 2,4,6-Tris(allyloxy)-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 90; 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 9255
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9253
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 20487559.125
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: splash10-0fvi-9000000000-a477aa5f1f2dfc243dfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.25
53.0023 C3HO+ 1 53.0022 1.41
53.0386 C4H5+ 1 53.0386 1.18
53.9975 C2NO+ 1 53.9974 0.24
54.0339 C3H4N+ 1 54.0338 0.65
55.0178 C3H3O+ 1 55.0178 0.06
55.0542 C4H7+ 1 55.0542 0.04
56.0131 C2H2NO+ 1 56.0131 0.94
58.0652 C3H8N+ 1 58.0651 0.8
65.0386 C5H5+ 1 65.0386 0.99
66.0464 C5H6+ 1 66.0464 -0.36
67.9894 C3O2+ 1 67.9893 1.57
68.9972 C3HO2+ 1 68.9971 0.73
69.9924 C2NO2+ 1 69.9924 0.28
77.0386 C6H5+ 1 77.0386 0.41
79.0543 C6H7+ 1 79.0542 0.5
81.0699 C6H9+ 1 81.0699 0.6
82.0287 C4H4NO+ 1 82.0287 -0.04
84.0445 C4H6NO+ 1 84.0444 0.8
87.019 C2H3N2O2+ 1 87.0189 1.07
95.0492 C6H7O+ 2 95.0491 0.66
105.0448 C6H5N2+ 1 105.0447 0.75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
51.0231 5390.4 21
53.0023 109398.5 429
53.0386 106336.9 417
53.9975 21025.8 82
54.0339 31351.6 123
55.0178 4209.3 16
55.0542 15956.6 62
56.0131 108574.4 426
58.0652 8781.9 34
65.0386 18745.4 73
66.0464 24384.7 95
67.9894 3980.4 15
68.9972 5470.7 21
69.9924 137000.5 537
77.0386 3837.2 15
79.0543 254517.6 999
81.0699 86680 340
82.0287 26917.4 105
84.0445 15061.1 59
87.019 21111.1 82
95.0492 47543.5 186
105.0448 19388.8 76
//
