MassBank Record: MSBNK-BAFG-CSL2311108595
ACCESSION: MSBNK-BAFG-CSL2311108595
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0ufr-2900000000-f847b87077ee4f6515e2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
74.0217 2.2 70
75.027 4.3 137
76.0342 1.3 41
77.0436 16.5 526
78.0527 0.6 19
87.0283 0.6 19
89.0419 0.8 25
98.0163 2.4 76
99.0253 2.7 86
100.0333 0.9 28
101.0388 1.2 38
102.0485 2.5 79
104.0532 0.5 15
110.0158 0.7 22
111.0229 0.5 15
113.0389 0.4 12
115.0559 0.8 25
122.0139 0.6 19
123.0226 1.3 41
124.0319 0.9 28
125.0383 3 95
126.0463 5.2 165
127.054 1.7 54
128.0643 1.1 35
129.0355 0.7 22
139.0556 0.9 28
149.0391 5 159
150.0469 31.3 999
151.0541 14.3 456
152.0622 4.5 143
153.0561 0.5 15
163.0555 1.7 54
164.0556 0.6 19
165.0662 0.6 19
174.0472 8.3 264
175.0528 12.1 386
176.0612 18.6 593
177.0586 4.1 130
178.0756 0.6 19
187.0568 0.5 15
188.0589 0.4 12
199.0464 0.4 12
200.0511 1 31
201.0562 7.4 236
202.0655 2 63
//