ACCESSION: MSBNK-Eawag-EQ01107705
RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-001i-9100000000-a8961535e2db663ed94e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.14
  55.0179 C3H3O+ 1 55.0178 0.27
  56.013 C2H2NO+ 1 56.0131 -1.02
  56.0494 C3H6N+ 1 56.0495 -0.83
  57.0334 C3H5O+ 1 57.0335 -0.82
  59.0491 C3H7O+ 1 59.0491 -0.92
  69.9923 C2NO2+ 1 69.9924 -1.03
  70.0287 C3H4NO+ 1 70.0287 -1.15
  82.0286 C4H4NO+ 1 82.0287 -1.13
  87.0188 C2H3N2O2+ 1 87.0189 -1.01
  99.0187 C3H3N2O2+ 1 99.0189 -1.77
  113.0347 C4H5N2O2+ 1 113.0346 1.19
  130.0246 C3H4N3O3+ 1 130.0247 -1.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  54.0338 4422241 334
  55.0179 807681 61
  56.013 2832178.2 214
  56.0494 1001835.3 75
  57.0334 3889207.5 293
  59.0491 329109.2 24
  69.9923 7017609.5 530
  70.0287 2684100.8 202
  82.0286 13217404 999
  87.0188 8598087 649
  99.0187 1180708.9 89
  113.0347 324994.3 24
  130.0246 6347016.5 479
//
