ACCESSION: MSBNK-BAFG-CSL23111013826
RECORD_TITLE: 2-Cyano-3,3-diphenylacrylic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fb9-1980000000-779b1ca288285917dec1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0393 0.5 499
  105.0345 0.4 399
  151.0534 0.3 299
  176.0458 0.1 99
  176.0604 0.9 899
  176.0774 0.1 99
  177.0714 0.6 599
  178.0744 0.4 399
  203.0694 1 999
  204.0821 1 999
  232.0699 0.1 99
  232.0814 0.5 499
//