ACCESSION: MSBNK-Athens_Univ-AU505806
RECORD_TITLE: Bis (2,6-diisopropylphenyl)-carbodiimide; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
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 5058

CH$NAME: Bis (2,6-diisopropylphenyl)-carbodiimide
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₅H₃₄N₂
CH$EXACT_MASS: 362.2722
CH$SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N=C=NC2=C(C=CC=C2C(C)C)C(C)C
CH$IUPAC: InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3
CH$LINK: CAS 2162-74-5
CH$LINK: PUBCHEM CID:75100
CH$LINK: INCHIKEY XLDBGFGREOMWSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67651

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 22.597 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2621
MS$FOCUSED_ION: PRECURSOR_M/Z 362.2717
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-03di-0009000000-bea859cb54209b0328f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  186.1306 C13H16N+ 1 186.1277 15.3
  214.1635 C15H20N+ 1 214.159 20.83
  228.1751 C16H22N+ 1 228.1747 1.66
  319.2169 C22H27N2+ 1 319.2169 -0.07
  319.2274 C23H29N+ 1 319.2295 -6.49
  321.2367 C22H29N2+ 1 321.2325 12.98
  334.2406 C23H30N2+ 1 334.2404 0.84
  347.2514 C24H31N2+ 1 347.2482 9.37
  348.2537 C24H32N2+ 1 348.256 -6.69
  361.2688 C25H33N2+ 1 361.2638 13.65
  362.271 C25H34N2+ 1 362.2717 -1.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  186.1306 248 182
  214.1635 112 82
  228.1751 104 76
  319.2169 176 129
  319.2274 220 161
  321.2367 152 111
  334.2406 116 85
  347.2514 472 346
  348.2537 216 158
  361.2688 168 123
  362.271 1360 999
//