ACCESSION: MSBNK-Athens_Univ-AU502506
RECORD_TITLE: Ethyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 20.396 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 277.1075
MS$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: splash10-0fba-0090000000-07c930a78baf305b9e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0998 C9H13+ 1 121.1012 -11.48
165.0715 C13H9+ 1 165.0699 9.99
171.0329 C10H5NO2+ 1 171.0315 8.11
172.0421 C10H6NO2+ 1 172.0393 16.1
173.0439 C10H7NO2+ 1 173.0471 -18.74
178.0804 C14H10+ 1 178.0777 15.38
179.0853 C14H11+ 1 179.0855 -1.08
200.0718 C12H10NO2+ 1 200.0706 5.73
201.0755 C12H11NO2+ 1 201.0784 -14.49
203.0739 C15H9N+ 1 203.073 4.82
204.0807 C15H10N+ 1 204.0808 -0.45
205.0869 C15H11N+ 1 205.0886 -8.46
206.0751 C15H10O+ 1 206.0726 12.18
206.095 C15H12N+ 1 206.0964 -6.96
218.0673 C16H10O+ 1 218.0726 -24.49
220.0767 C15H10NO+ 1 220.0757 4.62
221.0818 C15H11NO+ 1 221.0835 -7.91
222.0679 C15H10O2+ 1 222.0675 1.65
230.0583 C16H8NO+ 1 230.06 -7.42
231.0672 C16H9NO+ 1 231.0679 -2.89
231.1046 C17H13N+ 1 231.1043 1.51
232.0745 C16H10NO+ 1 232.0757 -5.1
232.1156 C17H14N+ 1 232.1121 15.19
233.0792 C16H11NO+ 1 233.0835 -18.44
233.1195 C17H15N+ 1 233.1199 -1.58
248.0688 C16H10NO2+ 1 248.0706 -7.33
249.0763 C16H11NO2+ 1 249.0784 -8.64
250.0843 C16H12NO2+ 1 250.0863 -8
251.0881 C16H13NO2+ 1 251.0941 -23.98
259.0956 C18H13NO+ 1 259.0992 -13.73
276.1001 C18H14NO2+ 1 276.1019 -6.5
277.1071 C18H15NO2+ 1 277.1097 -9.37
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
121.0998 116 8
165.0715 120 8
171.0329 124 8
172.0421 672 47
173.0439 148 10
178.0804 852 60
179.0853 152 10
200.0718 1508 106
201.0755 148 10
203.0739 1336 94
204.0807 8976 636
205.0869 2736 194
206.0751 256 18
206.095 416 29
218.0673 120 8
220.0767 112 7
221.0818 120 8
222.0679 240 17
230.0583 180 12
231.0672 2532 179
231.1046 156 11
232.0745 7756 550
232.1156 496 35
233.0792 1184 83
233.1195 172 12
248.0688 8276 587
249.0763 8748 620
250.0843 10168 721
251.0881 1332 94
259.0956 184 13
276.1001 9396 666
277.1071 14084 999
//
