ACCESSION: MSBNK-Athens_Univ-AU506704
RECORD_TITLE: Isophorone diisocyanate; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 149.0249
MS$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$SPLASH: splash10-0002-0900000000-870fddd59a25bcb23605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5+ 1 65.0386 18
  111.0441 C6H7O2+ 1 111.0441 0.39
  121.0287 C7H5O2+ 1 121.0284 2.02
  149.0258 C11H3N+ 1 149.026 -1.07
  167.0389 C11H5NO+ 1 167.0366 13.96
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0397 312 21
  111.0441 172 12
  121.0287 5256 367
  149.0258 14288 999
  167.0389 164 11
//