ACCESSION: MSBNK-Eawag-EQ01109203
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-0290000000-ed27a7145fb88e61698a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.0497 C7H6N+ 1 104.0495 2.55
  105.0334 C7H5O+ 1 105.0335 -0.89
  147.0437 C9H7O2+ 1 147.0441 -2.42
  182.0965 C13H12N+ 1 182.0964 0.36
  202.0776 C16H10+ 1 202.0777 -0.31
  204.0806 C15H10N+ 1 204.0808 -0.65
  206.0962 C15H12N+ 1 206.0964 -1.3
  222.0914 C15H12NO+ 1 222.0913 0.33
  232.0755 C16H10NO+ 1 232.0757 -0.71
  250.0861 C16H12NO2+ 1 250.0863 -0.53
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  104.0497 1617347.2 16
  105.0334 29254786 299
  147.0437 1500795.5 15
  182.0965 1507394.9 15
  202.0776 8618713 88
  204.0806 26072768 266
  206.0962 1146608.4 11
  222.0914 2542956.5 26
  232.0755 97692104 999
  250.0861 14059487 143
//