ACCESSION: MSBNK-Eawag-EQ01107702
RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-001i-3930000000-49a27c2c09f614b5f2de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.54
  56.0494 C3H6N+ 1 56.0495 -1.17
  57.0334 C3H5O+ 1 57.0335 -1.29
  59.049 C3H7O+ 1 59.0491 -3.18
  74.0598 C3H8NO+ 1 74.06 -3.45
  82.0287 C4H4NO+ 1 82.0287 -0.95
  87.0188 C2H3N2O2+ 1 87.0189 -1.45
  99.0188 C3H3N2O2+ 1 99.0189 -0.93
  100.0393 C4H6NO2+ 1 100.0393 -0.46
  113.0346 C4H5N2O2+ 1 113.0346 0.05
  125.0342 C5H5N2O2+ 1 125.0346 -2.74
  130.0246 C3H4N3O3+ 1 130.0247 -1.15
  143.045 C5H7N2O3+ 1 143.0451 -0.74
  156.0403 C5H6N3O3+ 1 156.0404 -0.17
  168.0402 C6H6N3O3+ 1 168.0404 -1.27
  186.0509 C6H8N3O4+ 1 186.0509 -0.13
  224.0664 C9H10N3O4+ 1 224.0666 -0.73
  242.0773 C9H12N3O5+ 1 242.0771 0.47
  298.1033 C12H16N3O6+ 1 298.1034 -0.17
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0178 823048.7 34
  56.0494 551743.4 22
  57.0334 1874492.2 78
  59.049 286676.6 11
  74.0598 311159.8 12
  82.0287 9702360 403
  87.0188 1586583.2 66
  99.0188 769445.2 32
  100.0393 1762059.1 73
  113.0346 804093.2 33
  125.0342 1436592.9 59
  130.0246 23995920 999
  143.045 2612804.2 108
  156.0403 2861359.2 119
  168.0402 1778221.5 74
  186.0509 6723850 279
  224.0664 1184764.5 49
  242.0773 2799343.5 116
  298.1033 12360327 514
//
