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MassBank Record: AU502601

2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU502601
RECORD_TITLE: 2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5026

CH$NAME: 2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C24H27NO2
CH$EXACT_MASS: 361.2042
CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
CH$LINK: CAS 6197-30-4
CH$LINK: KEGG D05227
CH$LINK: PUBCHEM CID:22571
CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21165

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 24.555 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2618
MS$FOCUSED_ION: PRECURSOR_M/Z 362.2115
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$SPLASH: splash10-100r-0910000000-34d4f19bd167e1058f4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.1222 C9H16+ 1 124.1247 -19.58
  138.1415 C10H18+ 1 138.1403 8.86
  152.158 C11H20+ 1 152.156 13.26
  153.1625 C11H21+ 1 153.1638 -8.45
  166.175 C12H22+ 1 166.1716 20.21
  167.1867 C8H25NO2+ 1 167.188 -7.43
  180.1902 C13H24+ 1 180.1873 16.41
  195.2154 C14H27+ 1 195.2107 23.76
  207.2092 C15H27+ 1 207.2107 -7.45
  208.2204 C15H28+ 1 208.2186 8.67
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  124.1222 124 499
  138.1415 132 531
  152.158 248 999
  153.1625 120 483
  166.175 160 644
  167.1867 104 418
  180.1902 200 805
  195.2154 100 402
  207.2092 100 402
  208.2204 112 451
//

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