ACCESSION: MSBNK-BAFG-CSL2311108591
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00fs-9800000000-6dace08871235189e838
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  73.0121 0.7 85
  74.0199 7.7 938
  75.0284 3.2 389
  76.0352 2 243
  77.044 4.6 560
  78.0511 0.5 60
  85.0096 0.6 73
  86.0175 1.1 134
  87.0261 1.4 170
  89.0427 0.5 60
  97.0111 0.7 85
  98.0176 8.2 999
  99.0238 1.7 207
  100.0317 1 121
  102.0478 1.3 158
  109.0093 0.5 60
  110.0161 2.2 268
  111.0255 1.4 170
  122.0157 3.1 377
  123.0244 1.5 182
  124.031 1 121
  125.0391 1 121
  126.0492 1.1 134
  127.0439 0.5 60
  134.0149 0.9 109
  149.0354 1.7 207
  150.0458 6.8 828
  151.0547 1.1 134
  174.0448 3 365
  175.0528 0.4 48
  176.0623 1 121
//