MassBank Record: MSBNK-Athens_Univ-AU506701
ACCESSION: MSBNK-Athens_Univ-AU506701
RECORD_TITLE: Isophorone diisocyanate; GC-APCI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 16.351 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 149.0244
MS$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: splash10-0002-0900000000-8625faf3deebfe3b1080
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.1162 C9H15+ 1 123.1168 -4.97
149.0247 C11H3N+ 1 149.026 -8.75
151.0295 C10H3N2+ 1 151.0291 3.12
167.0355 C11H5NO+ 1 167.0366 -6.47
168.0426 C11H6NO+ 1 168.0444 -10.64
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
123.1162 104 5
149.0247 19004 999
151.0295 188 9
167.0355 1464 76
168.0426 104 5
//