MassBank Record: MSBNK-BAFG-CSL2311108599
ACCESSION: MSBNK-BAFG-CSL2311108599
RECORD_TITLE: Ethyl-2-cyano-3.3-diphenylacrylate; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0fb9-2900000000-aeea3c4715b1454a349d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
74.0202 4.7 158
75.0271 5.1 171
76.0357 1.9 63
77.0439 15.5 521
78.0525 0.7 23
86.0204 0.4 13
87.027 0.9 30
89.042 0.9 30
97.0079 0.4 13
98.0181 4.4 148
99.0245 2.9 97
100.0288 1.4 47
101.04 1.3 43
102.0486 3 100
104.0548 0.5 16
110.0167 0.5 16
111.0234 0.8 26
113.0374 0.6 20
115.0539 0.8 26
122.0153 1.7 57
123.0233 1.5 50
124.0308 1.3 43
125.039 2.8 94
126.0466 5.2 174
127.0557 1.1 37
128.0631 1.4 47
134.0179 0.4 13
137.0398 0.6 20
139.0551 1 33
148.0287 0.7 23
149.0402 8.7 292
150.0472 29.7 999
151.0542 9.4 316
152.0635 2.8 94
162.0497 0.5 16
163.055 1 33
173.0351 0.7 23
174.0469 11.7 393
175.0505 10 336
176.0604 12.1 407
177.0574 1.3 43
187.0473 0.4 13
199.0404 0.8 26
200.0522 1.1 37
201.0582 6.5 218
202.0692 0.5 16
//