ACCESSION: MSBNK-Athens_Univ-AU502508
RECORD_TITLE: Ethyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 20.384 min
AC$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: splash10-0f8a-0090000000-a152cd17f49a3c04726c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0328 C7H5O+ 1 105.0335 -6.74
133.1023 C10H13+ 1 133.1012 8.73
135.1179 C10H15+ 1 135.1168 7.68
147.0477 C9H7O2+ 1 147.0441 24.45
147.1193 C11H15+ 1 147.1168 16.55
165.0714 C13H9+ 1 165.0699 9.19
166.0757 C13H10+ 1 166.0777 -12.11
171.0337 C10H5NO2+ 1 171.0315 12.88
172.0417 C10H6NO2+ 1 172.0393 13.71
173.0445 C10H7NO2+ 1 173.0471 -15.16
176.0639 C14H8+ 1 176.0621 10.42
177.0709 C14H9+ 1 177.0699 5.99
178.0807 C14H10+ 1 178.0777 16.65
179.0891 C14H11+ 1 179.0855 19.76
180.0823 C13H10N+ 1 180.0808 8.58
182.0976 C13H12N+ 1 182.0964 6.51
183.083 C13H11O+ 1 183.0804 14.23
190.0669 C14H8N+ 1 190.0651 9.44
193.0927 C14H11N+ 1 193.0886 21.15
200.0692 C12H10NO2+ 1 200.0706 -7.21
203.0731 C15H9N+ 1 203.073 0.81
204.0811 C15H10N+ 1 204.0808 1.6
205.0864 C15H11N+ 1 205.0886 -10.73
206.0714 C15H10O+ 1 206.0726 -6.1
206.0945 C15H12N+ 1 206.0964 -9.47
207.0832 C15H11O+ 1 207.0804 13.27
218.0593 C15H8NO+ 1 218.06 -3.59
218.0978 C16H12N+ 1 218.0964 6.33
220.0755 C15H10NO+ 1 220.0757 -0.85
221.0855 C15H11NO+ 1 221.0835 8.98
222.0668 C15H10O2+ 1 222.0675 -3.12
222.09 C15H12NO+ 1 222.0913 -6.25
230.059 C16H8NO+ 1 230.06 -4.65
230.0975 C17H12N+ 1 230.0964 4.59
231.067 C16H9NO+ 1 231.0679 -3.55
232.0742 C16H10NO+ 1 232.0757 -6.29
233.1154 C17H15N+ 1 233.1199 -19.28
235.0648 C15H9NO2+ 1 235.0628 8.5
248.069 C16H10NO2+ 1 248.0706 -6.34
249.074 C16H11NO2+ 1 249.0784 -17.96
250.0842 C16H12NO2+ 1 250.0863 -8.31
258.0923 C18H12NO+ 1 258.0913 3.53
276.1003 C18H14NO2+ 1 276.1019 -5.81
277.1056 C18H15NO2+ 1 277.1097 -14.92
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
105.0328 428 14
133.1023 188 6
135.1179 256 8
147.0477 300 10
147.1193 172 5
165.0714 744 25
166.0757 164 5
171.0337 208 6
172.0417 2932 98
173.0445 256 8
176.0639 224 7
177.0709 196 6
178.0807 2320 78
179.0891 408 13
180.0823 184 6
182.0976 232 7
183.083 296 9
190.0669 372 12
193.0927 240 8
200.0692 200 6
203.0731 3912 131
204.0811 17248 580
205.0864 3520 118
206.0714 396 13
206.0945 468 15
207.0832 392 13
218.0593 724 24
218.0978 328 11
220.0755 876 29
221.0855 356 11
222.0668 296 9
222.09 824 27
230.059 1188 39
230.0975 252 8
231.067 1560 52
232.0742 29700 999
233.1154 232 7
235.0648 164 5
248.069 25420 855
249.074 3584 120
250.0842 4732 159
258.0923 220 7
276.1003 3336 112
277.1056 812 27
//
