ACCESSION: MSBNK-BAFG-CSL2311108590
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fi1-7900000000-83b8d11079a9fac8b106
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  73.0134 0.8 77
  74.0206 7.5 727
  75.0292 4.4 426
  76.0355 2 193
  77.0432 7 678
  78.0538 0.4 38
  85.0114 0.6 58
  86.0198 1.2 116
  87.026 1.7 164
  89.0402 0.8 77
  97.0102 0.6 58
  98.0167 7 678
  99.0091 0.4 38
  99.0245 3 290
  100.0344 1.1 106
  101.0406 0.6 58
  102.0478 2 193
  109.0084 0.4 38
  110.0153 1.4 135
  111.0242 0.8 77
  113.0369 0.6 58
  122.0156 2.2 213
  123.0225 1.8 174
  124.0313 1.1 106
  125.0319 0.5 48
  125.0415 0.6 58
  126.0479 1.6 155
  127.053 0.6 58
  134.017 0.5 48
  148.0308 0.9 87
  149.0391 3.8 368
  150.0459 10.3 999
  151.054 2.7 261
  152.0643 0.5 48
  162.0484 0.5 48
  163.0497 0.5 48
  173.0428 0.9 87
  174.0454 5.2 504
  174.0658 0.4 38
  175.049 3 290
  176.0617 1.9 184
  187.0471 0.6 58
  200.0515 0.6 58
  201.0567 0.7 67
//