ACCESSION: MSBNK-BAFG-CSL2311108597
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fb9-1940000000-e98bdbfbf7c9c70ea1f7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  75.0279 1.6 21
  77.0436 25.5 346
  101.0416 2.6 35
  104.0507 4.7 63
  105.0359 8.1 110
  126.0363 1.4 19
  127.0551 0.9 12
  128.0501 2.3 31
  129.0338 3.6 48
  150.0469 3.6 48
  151.0541 32.3 439
  152.0611 5.2 70
  163.0557 0.9 12
  164.065 0.9 12
  165.0709 1.6 21
  175.055 5.8 78
  176.0616 73.5 999
  177.0657 21.4 290
  178.0764 15.3 207
  201.0552 6.5 88
  202.0634 15 203
  203.0723 65.5 890
  204.0781 9.2 125
//