ACCESSION: MSBNK-Eawag-EQ01109201
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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-0090000000-5ab1a42570bac425c561
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0775 C16H10+ 1 202.0777 -1.14
  232.0755 C16H10NO+ 1 232.0757 -0.78
  250.0861 C16H12NO2+ 1 250.0863 -0.78
  278.1174 C18H16NO2+ 1 278.1176 -0.47
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  202.0775 8265671 89
  232.0755 28466836 309
  250.0861 91963120 999
  278.1174 77845664 845
//
