ACCESSION: MSBNK-EPA-ENTACT_AGILENT001236
RECORD_TITLE: Hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅N₃O₃
CH$EXACT_MASS: 249.1113413676
CH$SMILES: C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C
CH$IUPAC: InChI=1S/C12H15N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-6H,1-3,7-9H2
CH$LINK: CAS 959-52-4
CH$LINK: INCHIKEY FYBFGAFWCBMEDG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:70397

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 250.1186178193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-053r-9000000000-5483343c2d5fd07c6082
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  42.033826 2.780462 27
  55.017841 89.841529 897
  55.041651 2.052135 20
  55.054227 1.45706 14
  84.04439 99.999999 999
  84.078096 2.445525 24
  84.093352 1.25446 12
  167.081504 5.472675 54
//