ACCESSION: MSBNK-Athens_Univ-AU502509
RECORD_TITLE: Ethyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5025
CH$NAME: Ethyl 2-Cyano-3,3-diphenylacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
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: KEGG
D04101
CH$LINK: PUBCHEM
CID:243274
CH$LINK: INCHIKEY
IAJNXBNRYMEYAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
212674
AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.377 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 277.1078
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1097
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-0ufr-0690000000-37ebbb09524ab393c3a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0183 C3H3O+ 1 55.0178 8.82
55.0542 C4H7+ 1 55.0542 -0.14
67.0538 C5H7+ 1 67.0542 -6.42
105.0328 C7H5O+ 1 105.0335 -6.76
116.0494 C8H6N+ 1 116.0495 -0.4
121.0278 C7H5O2+ 1 121.0284 -4.88
128.0495 C9H6N+ 1 128.0495 0.26
129.0344 C9H5O+ 1 129.0335 7.04
146.0636 C9H8NO+ 1 146.06 24.59
152.065 C12H8+ 1 152.0621 19.49
153.0712 C12H9+ 1 153.0699 8.58
154.0668 C11H8N+ 1 154.0651 10.58
164.0634 C13H8+ 1 164.0621 8.05
165.0734 C13H9+ 1 165.0699 21.25
166.0769 C13H10+ 1 166.0777 -4.66
167.0868 C13H11+ 1 167.0855 7.53
169.069 C12H9O+ 1 169.0648 24.95
170.0764 C12H10O+ 1 170.0726 22.3
172.0416 C10H6NO2+ 1 172.0393 13.3
173.0435 C10H7NO2+ 1 173.0471 -21.19
175.0411 C13H5N+ 1 175.0417 -3.36
175.0585 C10H9NO2+ 2 175.0628 -24.31
176.0643 C14H8+ 1 176.0621 12.95
177.0721 C14H9+ 1 177.0699 12.51
178.0797 C14H10+ 1 178.0777 10.95
179.0839 C14H11+ 1 179.0855 -9.06
180.0827 C13H10N+ 1 180.0808 10.69
181.0662 C13H9O+ 1 181.0648 7.9
182.0717 C13H10O+ 1 182.0726 -5
182.1009 C13H12N+ 1 182.0964 24.75
189.0705 C15H9+ 1 189.0699 3.51
190.0669 C14H8N+ 1 190.0651 9.51
191.0732 C14H9N+ 1 191.073 1.41
192.0826 C14H10N+ 1 192.0808 9.61
192.1035 C11H14NO2+ 1 192.1019 8.18
193.0661 C14H9O+ 1 193.0648 6.74
193.0877 C14H11N+ 1 193.0886 -4.44
194.0752 C14H10O+ 1 194.0726 13.11
195.0828 C14H11O+ 1 195.0804 12.04
201.0601 C15H7N+ 1 201.0573 13.72
202.0662 C15H8N+ 1 202.0651 5.12
203.0739 C15H9N+ 1 203.073 4.7
204.0813 C15H10N+ 1 204.0808 2.36
206.0645 C14H8NO+ 1 206.06 21.43
207.1022 C15H13N+ 1 207.1043 -10.11
210.0625 C14H10O2+ 1 210.0675 -23.82
215.0911 C13H13NO2+ 1 215.0941 -13.73
216.0855 C16H10N+ 1 216.0808 21.98
217.0893 C16H11N+ 1 217.0886 3.2
218.0969 C16H12N+ 1 218.0964 2.05
219.0716 C15H9NO+ 1 219.0679 17.06
220.0756 C15H10NO+ 1 220.0757 -0.48
221.0804 C15H11NO+ 1 221.0835 -14.16
222.0905 C15H12NO+ 1 222.0913 -3.8
228.0797 C17H10N+ 1 228.0808 -4.84
229.0857 C17H11N+ 1 229.0886 -12.67
230.0584 C16H8NO+ 1 230.06 -7.23
230.097 C17H12N+ 1 230.0964 2.3
231.066 C16H9NO+ 1 231.0679 -8.24
231.1002 C17H13N+ 1 231.1043 -17.54
232.0758 C16H10NO+ 1 232.0757 0.29
232.1098 C17H14N+ 1 232.1121 -9.91
233.0796 C16H11NO+ 1 233.0835 -16.73
234.0936 C16H12NO+ 1 234.0913 9.65
248.0696 C16H10NO2+ 1 248.0706 -3.86
249.0738 C16H11NO2+ 1 249.0784 -18.78
250.0847 C16H12NO2+ 1 250.0863 -6.15
258.0946 C18H12NO+ 1 258.0913 12.74
276.1018 C18H14NO2+ 1 276.1019 -0.46
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
55.0183 132 7
55.0542 120 6
67.0538 172 9
105.0328 800 42
116.0494 200 10
121.0278 260 13
128.0495 752 40
129.0344 276 14
146.0636 240 12
152.065 796 42
153.0712 372 19
154.0668 176 9
164.0634 100 5
165.0734 4556 243
166.0769 624 33
167.0868 100 5
169.069 996 53
170.0764 208 11
172.0416 980 52
173.0435 176 9
175.0411 104 5
175.0585 148 7
176.0643 7584 405
177.0721 9276 496
178.0797 6384 341
179.0839 924 49
180.0827 228 12
181.0662 932 49
182.0717 152 8
182.1009 120 6
189.0705 172 9
190.0669 1152 61
191.0732 1116 59
192.0826 1656 88
192.1035 116 6
193.0661 696 37
193.0877 448 23
194.0752 304 16
195.0828 756 40
201.0601 260 13
202.0662 1296 69
203.0739 17460 934
204.0813 18664 999
206.0645 136 7
207.1022 112 5
210.0625 104 5
215.0911 180 9
216.0855 100 5
217.0893 476 25
218.0969 124 6
219.0716 156 8
220.0756 5920 316
221.0804 920 49
222.0905 280 14
228.0797 100 5
229.0857 116 6
230.0584 444 23
230.097 1360 72
231.066 104 5
231.1002 244 13
232.0758 3380 180
232.1098 296 15
233.0796 532 28
234.0936 220 11
248.0696 6940 371
249.0738 1168 62
250.0847 152 8
258.0946 128 6
276.1018 104 5
//
