ACCESSION: MSBNK-LCSB-LU073201
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 732
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9377
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9375
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate
CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1103
CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1
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$LINK: KEGG
D04101
CH$LINK: PUBCHEM
CID:243274
CH$LINK: INCHIKEY
IAJNXBNRYMEYAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
212674
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6572033.40625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0fc0-0090000000-17072ce2757e10beffef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 2.24
96.0444 C5H6NO+ 1 96.0444 -0.4
104.0495 C7H6N+ 1 104.0495 0.64
105.0333 C7H5O+ 1 105.0335 -1.6
129.0333 C9H5O+ 1 129.0335 -1.86
147.0439 C9H7O2+ 1 147.0441 -0.73
157.0284 C10H5O2+ 1 157.0284 0.18
167.0855 C13H11+ 1 167.0855 0.06
178.0782 C14H10+ 1 178.0777 2.8
182.0965 C13H12N+ 1 182.0964 0.22
183.0804 C13H11O+ 1 183.0804 -0.15
191.0857 C15H11+ 1 191.0855 0.92
203.0731 C15H9N+ 1 203.073 0.55
204.0808 C15H10N+ 1 204.0808 0.2
206.0963 C15H12N+ 1 206.0964 -0.71
207.0808 C15H11O+ 1 207.0804 1.56
232.0757 C16H10NO+ 1 232.0757 0.25
235.0754 C16H11O2+ 1 235.0754 0.21
243.0803 C18H11O+ 1 243.0804 -0.47
246.0515 C16H8NO2+ 1 246.055 -14.17
250.0863 C16H12NO2+ 1 250.0863 0.05
260.1072 C18H14NO+ 1 260.107 0.87
264.1015 C17H14NO2+ 1 264.1019 -1.35
278.1176 C18H16NO2+ 1 278.1176 0.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
77.0387 3622.2 2
96.0444 5088.5 3
104.0495 2462.5 1
105.0333 12139.7 9
129.0333 2442.9 1
147.0439 7848.9 6
157.0284 6933.4 5
167.0855 8987.5 6
178.0782 4231.3 3
182.0965 6263.5 4
183.0804 8506 6
191.0857 6856.7 5
203.0731 3751.1 2
204.0808 3940.8 3
206.0963 4746.4 3
207.0808 2412.5 1
232.0757 896075.9 689
235.0754 54793.2 42
243.0803 6306.4 4
246.0515 31929.1 24
250.0863 1120037.9 862
260.1072 7539.9 5
264.1015 5698.6 4
278.1176 1297504 999
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