MassBank Record: MSBNK-BAFG-CSL2311108587
ACCESSION: MSBNK-BAFG-CSL2311108587
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0fi0-4900000000-cf583baf579bfa294662
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
74.0194 4 344
75.0272 3.1 266
76.0366 2 172
77.0432 7.2 620
86.016 0.4 34
87.0261 0.9 77
89.0414 0.6 51
98.0174 3.1 266
99.0261 2.2 189
100.0335 0.8 68
102.0474 1.8 155
110.0157 0.6 51
122.0151 1.5 129
123.0224 1.5 129
124.0312 0.9 77
125.0411 1 86
126.0462 2.6 223
127.0431 0.7 60
137.0405 0.5 43
148.032 0.5 43
149.0388 3.6 310
150.0468 11.6 999
151.0536 3.4 292
152.0598 1.1 94
162.046 0.6 51
163.0539 0.6 51
173.042 0.4 34
174.0458 5.1 439
175.0478 3.5 301
176.0495 0.5 43
176.0615 2.2 189
177.0539 0.5 43
187.0505 0.4 34
199.0453 0.6 51
201.0517 0.8 68
//