ACCESSION: MSBNK-Eawag-EQ01107704
RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11077

CH$NAME: Triglycidyl isocyanurate
CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅N₃O₆
CH$EXACT_MASS: 297.0960852
CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1
CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2
CH$LINK: CAS 2451-62-9
CH$LINK: PUBCHEM CID:17142
CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16226

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min

MS$FOCUSED_ION: BASE_PEAK 298.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-001i-9300000000-7b7a20bccc1a80b8466a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.78
  55.0178 C3H3O+ 1 55.0178 -0.08
  56.0131 C2H2NO+ 1 56.0131 -0.68
  56.0493 C3H6N+ 1 56.0495 -2.81
  57.0334 C3H5O+ 1 57.0335 -1.15
  69.9923 C2NO2+ 1 69.9924 -1.46
  70.0286 C3H4NO+ 1 70.0287 -1.59
  82.0287 C4H4NO+ 1 82.0287 -1.04
  87.0188 C2H3N2O2+ 1 87.0189 -1.1
  99.0187 C3H3N2O2+ 1 99.0189 -1.7
  100.0392 C4H6NO2+ 1 100.0393 -1.22
  113.0344 C4H5N2O2+ 1 113.0346 -1.57
  125.0347 C5H5N2O2+ 1 125.0346 1.35
  130.0246 C3H4N3O3+ 1 130.0247 -1.27
  156.0402 C5H6N3O3+ 1 156.0404 -1.15
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0338 2378633.8 141
  55.0178 1139385.1 67
  56.0131 2299357.8 136
  56.0493 1298379 77
  57.0334 4205469.5 249
  69.9923 3843212.8 228
  70.0286 2665565.2 158
  82.0287 16838184 999
  87.0188 8738904 518
  99.0187 1991502.9 118
  100.0392 303876.8 18
  113.0344 993320.7 58
  125.0347 795613.3 47
  130.0246 14829893 879
  156.0402 336886.1 19
//