ACCESSION: MSBNK-Athens_Univ-AU506703
RECORD_TITLE: Isophorone diisocyanate; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5067

CH$NAME: Isophorone diisocyanate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₁₈N₂O₂
CH$EXACT_MASS: 222.1368
CH$SMILES: CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C
CH$IUPAC: InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
CH$LINK: CAS 4098-71-9
CH$LINK: CHEBI 53214
CH$LINK: PUBCHEM CID:169132
CH$LINK: INCHIKEY NIMLQBUJDJZYEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 147926

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.322 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0243
MS$FOCUSED_ION: PRECURSOR_M/Z 223.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0002-0900000000-ca21ef303df3b4e1798d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 5.51
  121.0282 C7H5O2+ 1 121.0284 -1.92
  149.0244 C11H3N+ 1 149.026 -10.58
  151.0299 C10H3N2+ 1 151.0291 5.16
  167.0368 C11H5NO+ 1 167.0366 1.69
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0702 352 7
  121.0282 3392 74
  149.0244 45372 999
  151.0299 316 6
  167.0368 496 10
//