ACCESSION: MSBNK-LCSB-LU073202
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 30; 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 9368
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9367
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5219200.5
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: splash10-001i-0190000000-f35d01b229b0a4a8ca04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 2.84
96.0444 C5H6NO+ 1 96.0444 0.16
104.0495 C7H6N+ 1 104.0495 0.57
105.0336 C7H5O+ 1 105.0335 0.73
129.0336 C9H5O+ 1 129.0335 1.1
147.0441 C9H7O2+ 1 147.0441 0
157.0285 C10H5O2+ 1 157.0284 0.77
167.0858 C13H11+ 1 167.0855 1.89
176.063 C14H8+ 1 176.0621 5.22
178.0777 C14H10+ 1 178.0777 0.05
179.0858 C14H11+ 1 179.0855 1.77
182.0967 C13H12N+ 1 182.0964 1.39
183.0807 C13H11O+ 1 183.0804 1.52
191.0859 C15H11+ 1 191.0855 2.04
202.0781 C16H10+ 1 202.0777 1.95
203.0738 C15H9N+ 1 203.073 4.16
204.081 C15H10N+ 1 204.0808 0.87
206.0965 C15H12N+ 1 206.0964 0.25
207.0807 C15H11O+ 1 207.0804 1.12
222.0917 C15H12NO+ 1 222.0913 1.65
232.0759 C16H10NO+ 1 232.0757 0.71
235.0754 C16H11O2+ 1 235.0754 0.21
236.1069 C16H14NO+ 1 236.107 -0.3
242.097 C18H12N+ 1 242.0964 2.26
243.0807 C18H11O+ 1 243.0804 0.92
246.0525 C16H8NO2+ 1 246.055 -9.9
250.0864 C16H12NO2+ 1 250.0863 0.6
260.1073 C18H14NO+ 1 260.107 1.34
264.1023 C17H14NO2+ 1 264.1019 1.43
278.1178 C18H16NO2+ 1 278.1176 0.95
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
77.0388 3803.4 1
96.0444 5819.2 2
104.0495 17897.2 9
105.0336 179413.7 90
129.0336 9062.3 4
147.0441 26915.2 13
157.0285 18563.8 9
167.0858 12560 6
176.063 2465.3 1
178.0777 3295.9 1
179.0858 10690.7 5
182.0967 26817.4 13
183.0807 22981.5 11
191.0859 8970 4
202.0781 2409.4 1
203.0738 6234.6 3
204.081 69022.7 34
206.0965 20193.9 10
207.0807 15991.2 8
222.0917 33839.7 17
232.0759 1976067.9 999
235.0754 55438.6 28
236.1069 7381.5 3
242.097 4750.8 2
243.0807 10376.6 5
246.0525 31603.7 15
250.0864 581769.2 294
260.1073 7720.1 3
264.1023 15040.8 7
278.1178 163062.4 82
//
