ACCESSION: MSBNK-LCSB-LU058201
RECORD_TITLE: Tris(2-hydroxyethyl) isocyanurate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 582
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2505
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2504
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tris(2-hydroxyethyl) isocyanurate
CH$NAME: 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅N₃O₆
CH$EXACT_MASS: 261.0961
CH$SMILES: OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O
CH$IUPAC: InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2
CH$LINK: CAS 839-90-7
CH$LINK: PUBCHEM CID:13286
CH$LINK: INCHIKEY BPXVHIRIPLPOPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12726

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.809 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 262.1034
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1672510.25
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 2.99.2

PK$SPLASH: splash10-0006-0090000000-bf05da800dab85016af9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0289 C3H4NO+ 1 70.0287 2.31
  113.0345 C4H5N2O2+ 1 113.0346 -0.07
  182.0563 C7H8N3O3+ 2 182.056 1.74
  200.0666 C7H10N3O4+ 2 200.0666 -0.06
  226.0825 C9H12N3O4+ 1 226.0822 1.33
  244.0928 C9H14N3O5+ 1 244.0928 0.19
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0289 2493.8 2
  113.0345 19018.5 19
  182.0563 10231.8 10
  200.0666 45913.9 46
  226.0825 12745.4 12
  244.0928 988788 999
//