ACCESSION: MSBNK-BAFG-CSL2311108598
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ethyl-2-cyano-3.3-diphenylacrylate
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C₁₈H₁₅NO₂
CH$EXACT_MASS: 277.1103
CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
CH$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$LINK: CAS 5232-99-5
CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.596 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0fb9-1910000000-0caca0dbcd55572fd322
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  74.0209 0.4 11
  75.0279 2.5 69
  77.0435 17.3 478
  98.0134 0.5 13
  99.025 0.9 24
  101.0407 1.2 33
  102.0473 0.7 19
  104.0526 1.1 30
  105.0341 0.9 24
  123.0229 0.6 16
  125.0404 1.3 35
  126.0479 1.4 38
  127.0546 1.6 44
  128.0497 0.4 11
  128.0636 0.8 22
  129.0357 1 27
  139.0565 0.5 13
  149.0401 2.5 69
  150.0464 12.5 345
  151.0543 18.9 523
  152.0629 7.4 204
  153.0575 0.7 19
  162.0525 0.5 13
  163.0529 1.5 41
  164.0669 0.6 16
  165.072 0.5 13
  174.0477 3 83
  175.0538 11.3 312
  176.0609 36.1 999
  177.058 11.4 315
  178.0762 3.3 91
  188.0496 0.5 13
  201.0563 9.7 268
  202.0629 8.3 229
  203.0722 7.1 196
//