ACCESSION: MSBNK-Eawag-EQ01109204
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0zgi-0490000000-ed002fc064f25787087d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9972 C3HO2+ 1 68.9971 1.08
  104.0495 C7H6N+ 1 104.0495 -0.09
  105.0334 C7H5O+ 1 105.0335 -0.82
  129.0336 C9H5O+ 1 129.0335 1.21
  157.0285 C10H5O2+ 1 157.0284 0.5
  165.0698 C13H9+ 1 165.0699 -0.17
  176.0617 C14H8+ 1 176.0621 -1.79
  177.0698 C14H9+ 1 177.0699 -0.47
  178.0779 C14H10+ 1 178.0777 1.08
  202.0778 C16H10+ 1 202.0777 0.59
  203.072 C15H9N+ 1 203.073 -4.72
  204.0806 C15H10N+ 1 204.0808 -0.73
  206.0962 C15H12N+ 1 206.0964 -0.93
  232.0756 C16H10NO+ 1 232.0757 -0.39
  250.0864 C16H12NO2+ 1 250.0863 0.44
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.9972 562296.6 11
  104.0495 3297094.8 65
  105.0334 37445312 742
  129.0336 1376748 27
  157.0285 789519.8 15
  165.0698 590719.3 11
  176.0617 1871943.4 37
  177.0698 12047600 238
  178.0779 2887890.2 57
  202.0778 9252227 183
  203.072 10150761 201
  204.0806 50381748 999
  206.0962 1562804.4 30
  232.0756 40179772 796
  250.0864 3455313 68
//