ACCESSION: MSBNK-Eawag-EQ01109206
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-1950000000-d0f7c07a9a8498ceb4a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.88
  77.0385 C6H5+ 1 77.0386 -1.54
  95.049 C6H7O+ 1 95.0491 -1.16
  104.0494 C7H6N+ 1 104.0495 -1.19
  105.0332 C7H5O+ 1 105.0335 -2.49
  165.0696 C13H9+ 1 165.0699 -1.83
  169.0648 C12H9O+ 1 169.0648 0.03
  176.062 C14H8+ 1 176.0621 -0.49
  177.07 C14H9+ 1 177.0699 0.82
  178.0783 C14H10+ 1 178.0777 3.14
  203.0725 C15H9N+ 1 203.073 -2.09
  204.0806 C15H10N+ 1 204.0808 -1.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0385 2684937.5 73
  77.0385 2403657 65
  95.049 10904415 297
  104.0494 6012580 164
  105.0332 17685892 482
  165.0696 476385.9 13
  169.0648 6656664 181
  176.062 29088074 793
  177.07 15852073 432
  178.0783 6668126.5 181
  203.0725 36604552 999
  204.0806 12837269 350
//
