ACCESSION: MSBNK-LCSB-LU073205
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 75; 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 9311
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9309
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3783621.90625
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: splash10-0ufr-1950000000-571376c9004103182d2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.9
53.0386 C4H5+ 1 53.0386 -0.28
55.0177 C3H3O+ 1 55.0178 -1.9
68.997 C3HO2+ 1 68.9971 -1.2
75.0228 C6H3+ 1 75.0229 -1.62
77.0384 C6H5+ 1 77.0386 -2.31
81.0333 C5H5O+ 1 81.0335 -2.89
91.0542 C7H7+ 1 91.0542 -0.23
94.0413 C6H6O+ 1 94.0413 -0.56
95.0491 C6H7O+ 1 95.0491 -0.62
101.0384 C8H5+ 1 101.0386 -2.04
103.0541 C8H7+ 1 103.0542 -1.49
104.0494 C7H6N+ 1 104.0495 -0.97
105.0335 C7H5O+ 1 105.0335 -0.36
116.0494 C8H6N+ 1 116.0495 -1.07
119.0491 C8H7O+ 1 119.0491 -0.19
128.0494 C9H6N+ 1 128.0495 -0.87
129.0334 C9H5O+ 1 129.0335 -0.55
130.0286 C8H4NO+ 1 130.0287 -1.1
146.0598 C9H8NO+ 1 146.06 -1.31
147.0439 C9H7O2+ 1 147.0441 -1.14
151.0544 C12H7+ 1 151.0542 0.96
152.062 C12H8+ 1 152.0621 -0.53
153.07 C12H9+ 1 153.0699 0.59
154.0287 C10H4NO+ 1 154.0287 -0.01
154.0399 C11H6O+ 1 154.0413 -9.05
157.0285 C10H5O2+ 1 157.0284 0.57
165.0698 C13H9+ 1 165.0699 -0.34
167.0854 C13H11+ 1 167.0855 -0.85
168.0572 C12H8O+ 1 168.057 1.22
169.0647 C12H9O+ 1 169.0648 -0.48
175.0541 C14H7+ 1 175.0542 -0.78
176.062 C14H8+ 1 176.0621 -0.24
177.0698 C14H9+ 1 177.0699 -0.39
178.0655 C13H8N+ 1 178.0651 1.96
178.0776 C14H10+ 1 178.0777 -0.46
179.0853 C14H11+ 1 179.0855 -1.46
181.0647 C13H9O+ 1 181.0648 -0.78
182.0964 C13H12N+ 1 182.0964 0.05
186.1273 C13H16N+ 1 186.1277 -2.34
189.0699 C15H9+ 1 189.0699 -0.09
190.0772 C15H10+ 1 190.0777 -2.79
193.0649 C14H9O+ 1 193.0648 0.6
195.0804 C14H11O+ 1 195.0804 -0.37
196.0756 C13H10NO+ 1 196.0757 -0.25
201.0575 C15H7N+ 1 201.0573 0.81
202.0651 C15H8N+ 1 202.0651 0
203.0729 C15H9N+ 1 203.073 -0.42
204.0807 C15H10N+ 1 204.0808 -0.17
205.0653 C15H9O+ 1 205.0648 2.41
206.0963 C15H12N+ 1 206.0964 -0.64
215.0855 C17H11+ 1 215.0855 0.1
220.0751 C15H10NO+ 1 220.0757 -2.55
232.0756 C16H10NO+ 1 232.0757 -0.41
234.1274 C17H16N+ 1 234.1277 -1.43
250.0854 C16H12NO2+ 1 250.0863 -3.48
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
51.023 5766.9 10
53.0386 41521.6 73
55.0177 1835.6 3
68.997 11301.6 20
75.0228 3421.5 6
77.0384 17972.9 32
81.0333 6325 11
91.0542 4535.8 8
94.0413 4079 7
95.0491 144569.7 257
101.0384 3497.3 6
103.0541 6506.7 11
104.0494 105269.4 187
105.0335 431147.3 767
116.0494 2911.1 5
119.0491 4026.1 7
128.0494 23751.7 42
129.0334 40334.9 71
130.0286 5455.7 9
146.0598 5744.9 10
147.0439 3922.8 6
151.0544 3077.3 5
152.062 4271.7 7
153.07 19785.8 35
154.0287 11661 20
154.0399 5687.5 10
157.0285 4923.9 8
165.0698 17471.4 31
167.0854 4608.4 8
168.0572 2507.9 4
169.0647 68862.4 122
175.0541 2402.3 4
176.062 408698.2 728
177.0698 346649.7 617
178.0655 13337.4 23
178.0776 111804.8 199
179.0853 6266.4 11
181.0647 24234.4 43
182.0964 3235.7 5
186.1273 2429.8 4
189.0699 5365.1 9
190.0772 3082.2 5
193.0649 4195.3 7
195.0804 32552.6 57
196.0756 6854.2 12
201.0575 9376.4 16
202.0651 19698.4 35
203.0729 560829.1 999
204.0807 393757.8 701
205.0653 3783.7 6
206.0963 8676 15
215.0855 7149.8 12
220.0751 21864.5 38
232.0756 77166.7 137
234.1274 9335.7 16
250.0854 2829.4 5
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