ACCESSION: MSBNK-Eawag-EQ01107706
RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0kv0-9000000000-05182c51136b92398add
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.93
  55.0179 C3H3O+ 1 55.0178 0.41
  56.0131 C2H2NO+ 1 56.0131 -0.68
  56.0494 C3H6N+ 1 56.0495 -0.63
  57.0335 C3H5O+ 1 57.0335 -0.42
  59.0492 C3H7O+ 1 59.0491 1.41
  69.9923 C2NO2+ 1 69.9924 -0.92
  70.0287 C3H4NO+ 1 70.0287 -1.04
  82.0287 C4H4NO+ 1 82.0287 -0.95
  87.0188 C2H3N2O2+ 1 87.0189 -0.75
  99.0189 C3H3N2O2+ 1 99.0189 0.46
  130.0245 C3H4N3O3+ 1 130.0247 -1.5
  203.0825 C11H11N2O2+ 1 203.0815 4.7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  54.0338 5607267.5 642
  55.0179 482044.2 55
  56.0131 2765257.2 316
  56.0494 653737.9 74
  57.0335 3172498.2 363
  59.0492 201080.5 23
  69.9923 8719535 999
  70.0287 2228365 255
  82.0287 7767217.5 889
  87.0188 5530871.5 633
  99.0189 456475.8 52
  130.0245 1983932.8 227
  203.0825 722191.7 82
//
