ACCESSION: MSBNK-Eawag-EQ01107703
RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-001i-9800000000-5ce4324cb021bc3e950d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.28
  55.0178 C3H3O+ 1 55.0178 -0.91
  56.0131 C2H2NO+ 1 56.0131 -0.54
  56.0494 C3H6N+ 1 56.0495 -1.44
  57.0334 C3H5O+ 1 57.0335 -1.09
  59.049 C3H7O+ 1 59.0491 -1.95
  69.9922 C2NO2+ 1 69.9924 -1.9
  70.0287 C3H4NO+ 1 70.0287 -1.26
  74.06 C3H8NO+ 1 74.06 -1.19
  82.0286 C4H4NO+ 1 82.0287 -1.23
  87.0188 C2H3N2O2+ 1 87.0189 -1.28
  99.0188 C3H3N2O2+ 1 99.0189 -1.08
  100.0391 C4H6NO2+ 1 100.0393 -1.98
  113.0343 C4H5N2O2+ 1 113.0346 -1.84
  125.0343 C5H5N2O2+ 1 125.0346 -1.88
  130.0245 C3H4N3O3+ 1 130.0247 -1.38
  143.0451 C5H7N2O3+ 1 143.0451 -0.1
  156.04 C5H6N3O3+ 1 156.0404 -2.32
  168.0405 C6H6N3O3+ 1 168.0404 0.64
  186.0508 C6H8N3O4+ 1 186.0509 -0.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  54.0338 916825.2 34
  55.0178 1641524.8 61
  56.0131 1265110.5 47
  56.0494 1273586.5 47
  57.0334 4229672 158
  59.049 593452.4 22
  69.9922 1069458.4 40
  70.0287 1464093.8 54
  74.06 306095 11
  82.0286 17869996 670
  87.0188 5400040 202
  99.0188 2295809 86
  100.0391 1122536.2 42
  113.0343 1470683.6 55
  125.0343 1714284.5 64
  130.0245 26644938 999
  143.0451 1031493.2 38
  156.04 1436037.9 53
  168.0405 827965.8 31
  186.0508 1458006.4 54
//
