ACCESSION: MSBNK-Athens_Univ-AU502510
RECORD_TITLE: Ethyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 20.373 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 277.1077
MS$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: splash10-0fb9-0950000000-aff431991b3828b0a4bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.24
81.0693 C6H9+ 1 81.0699 -6.91
95.0471 C6H7O+ 1 95.0491 -21.72
105.0319 C7H5O+ 1 105.0335 -15.3
115.0517 C9H7+ 1 115.0542 -21.85
116.0498 C8H6N+ 1 116.0495 3.08
119.086 C9H11+ 1 119.0855 3.75
121.0294 C7H5O2+ 1 121.0284 8.28
126.0454 C10H6+ 1 126.0464 -8.03
127.0411 C9H5N+ 1 127.0417 -4.52
128.049 C9H6N+ 1 128.0495 -3.84
129.0329 C9H5O+ 1 129.0335 -4.79
139.0565 C11H7+ 1 139.0542 16.34
140.0518 C10H6N+ 1 140.0495 16.25
140.0644 C11H8+ 1 140.0621 16.41
144.0458 C9H6NO+ 1 144.0444 10.01
150.0489 C12H6+ 1 150.0464 16.79
151.0574 C12H7+ 1 151.0542 21.04
152.0644 C12H8+ 1 152.0621 15.72
153.0693 C12H9+ 1 153.0699 -3.83
154.0663 C11H8N+ 1 154.0651 7.38
154.0742 C12H10+ 1 154.0777 -22.86
164.0645 C13H8+ 1 164.0621 14.65
165.0721 C13H9+ 1 165.0699 13.74
166.0773 C13H10+ 1 166.0777 -2.16
167.0878 C13H11+ 1 167.0855 13.52
168.082 C12H10N+ 1 168.0808 7.21
169.0669 C12H9O+ 1 169.0648 12.41
170.0716 C12H10O+ 1 170.0726 -6.17
172.0426 C10H6NO2+ 1 172.0393 19.38
174.046 C14H6+ 1 174.0464 -2.08
175.0576 C14H7+ 1 175.0542 19.02
176.0638 C14H8+ 1 176.0621 10.16
177.0712 C14H9+ 1 177.0699 7.52
178.0789 C14H10+ 1 178.0777 6.83
179.0819 C14H11+ 1 179.0855 -20.4
181.0679 C13H9O+ 1 181.0648 17.11
189.0714 C15H9+ 1 189.0699 8.05
190.0672 C14H8N+ 1 190.0651 10.68
191.0738 C14H9N+ 1 191.073 4.69
192.0822 C14H10N+ 1 192.0808 7.51
193.0656 C14H9O+ 1 193.0648 4.28
194.0635 C13H8NO+ 1 194.06 17.8
195.0822 C14H11O+ 1 195.0804 8.95
196.0777 C13H10NO+ 1 196.0757 10.4
201.0586 C15H7N+ 1 201.0573 6.48
202.0664 C15H8N+ 1 202.0651 6.48
203.0735 C15H9N+ 1 203.073 2.57
204.0804 C15H10N+ 1 204.0808 -1.91
206.0676 C15H10O+ 1 206.0726 -24.4
206.0965 C15H12N+ 1 206.0964 0.59
216.0815 C16H10N+ 1 216.0808 3.51
217.0892 C16H11N+ 1 217.0886 2.88
218.0992 C16H12N+ 1 218.0964 12.72
219.0668 C15H9NO+ 1 219.0679 -4.73
219.0768 C16H11O+ 1 219.0804 -16.75
220.0761 C15H10NO+ 1 220.0757 1.78
221.0652 C15H9O2+ 1 221.0597 24.66
221.0802 C15H11NO+ 1 221.0835 -15.18
222.086 C15H12NO+ 1 222.0913 -24.16
228.0788 C17H10N+ 1 228.0808 -8.54
229.087 C17H11N+ 1 229.0886 -6.89
230.0608 C16H8NO+ 1 230.06 3.32
230.0964 C17H12N+ 1 230.0964 -0.17
231.1005 C17H13N+ 1 231.1043 -16.39
232.0765 C16H10NO+ 1 232.0757 3.28
248.07 C16H10NO2+ 1 248.0706 -2.44
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0386 128 7
81.0693 104 6
95.0471 364 21
105.0319 332 19
115.0517 108 6
116.0498 316 18
119.086 112 6
121.0294 116 6
126.0454 108 6
127.0411 108 6
128.049 564 32
129.0329 400 23
139.0565 204 11
140.0518 112 6
140.0644 120 6
144.0458 140 8
150.0489 408 23
151.0574 796 46
152.0644 2020 117
153.0693 336 19
154.0663 136 7
154.0742 112 6
164.0645 188 10
165.0721 7856 455
166.0773 1040 60
167.0878 116 6
168.082 108 6
169.0669 3516 204
170.0716 324 18
172.0426 308 17
174.046 208 12
175.0576 364 21
176.0638 17216 999
177.0712 7740 449
178.0789 4772 276
179.0819 952 55
181.0679 496 28
189.0714 208 12
190.0672 1700 98
191.0738 1612 93
192.0822 1104 64
193.0656 1084 62
194.0635 276 16
195.0822 636 36
196.0777 124 7
201.0586 1352 78
202.0664 2244 130
203.0735 16652 966
204.0804 6876 398
206.0676 136 7
206.0965 252 14
216.0815 132 7
217.0892 264 15
218.0992 136 7
219.0668 284 16
219.0768 252 14
220.0761 3128 181
221.0652 176 10
221.0802 568 32
222.086 100 5
228.0788 268 15
229.087 132 7
230.0608 372 21
230.0964 352 20
231.1005 124 7
232.0765 320 18
248.07 632 36
//
