ACCESSION: MSBNK-Eawag-EQ01109205
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11092
CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate
CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1102787
CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3
CH$LINK: CAS 5351-18-8
CH$LINK: KEGG D04101
CH$LINK: PUBCHEM CID:243274
CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 212674
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min
MS$FOCUSED_ION: BASE_PEAK 278.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ufr-0890000000-90bb0882b4b32ded44e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.85
  68.9971 C3HO2+ 1 68.9971 -0.35
  77.0387 C6H5+ 1 77.0386 1.72
  95.049 C6H7O+ 1 95.0491 -1.24
  104.0494 C7H6N+ 1 104.0495 -0.75
  105.0334 C7H5O+ 1 105.0335 -0.6
  129.0334 C9H5O+ 1 129.0335 -0.44
  157.0282 C10H5O2+ 1 157.0284 -1.44
  176.0619 C14H8+ 1 176.0621 -0.75
  177.0698 C14H9+ 1 177.0699 -0.21
  178.0785 C14H10+ 1 178.0777 4.51
  195.0803 C14H11O+ 1 195.0804 -0.48
  202.0781 C16H10+ 1 202.0777 1.95
  203.0725 C15H9N+ 1 203.073 -2.24
  204.0807 C15H10N+ 1 204.0808 -0.43
  206.0968 C15H12N+ 1 206.0964 1.74
  232.0757 C16H10NO+ 1 232.0757 -0.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0387 1212819.8 38
  68.9971 664993.1 20
  77.0387 885887 27
  95.049 4368780.5 137
  104.0494 3917909.8 123
  105.0334 25068908 788
  129.0334 1985919 62
  157.0282 474391.8 14
  176.0619 10649151 335
  177.0698 19247530 605
  178.0785 4431481.5 139
  195.0803 1869644.4 58
  202.0781 7959854 250
  203.0725 23910654 752
  204.0807 31750282 999
  206.0968 548120.4 17
  232.0757 7852200 247
//
