ACCESSION: MSBNK-BAFG-CSL23111013828
RECORD_TITLE: 2-Cyano-3,3-diphenylacrylic acid; LC-ESI-QTOF; MS2; 30 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$NAME: 2-Cyano-3,3-diphenylacrylic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₆H₁₁NO₂
CH$EXACT_MASS: 249.079
CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19)
CH$LINK: CAS 10380-41-3
CH$LINK: INCHIKEY VSXIZXFGQGKZQG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.705 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.0863
MS$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$SPLASH: splash10-0ugi-0490000000-cfb425cf85a50d28be64
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105.0336 1 384
  176.0639 0.6 230
  177.07 1.3 499
  203.0731 0.9 345
  204.0807 2.6 999
  232.0672 0.7 268
  232.079 2 768
//