ACCESSION: MSBNK-Eawag-EQ01109207
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11092
CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate
CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1102787
CH$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 5351-18-8
CH$LINK: KEGG D04101
CH$LINK: PUBCHEM CID:243274
CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 212674
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min
MS$FOCUSED_ION: BASE_PEAK 278.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0fb9-4920000000-7c31120dfc564aa4747b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.13
  53.0386 C4H5+ 1 53.0386 -0.24
  75.0229 C6H3+ 1 75.0229 -0.89
  77.0385 C6H5+ 1 77.0386 -1.54
  95.049 C6H7O+ 1 95.0491 -0.99
  104.0493 C7H6N+ 1 104.0495 -2.07
  105.0337 C7H5O+ 1 105.0335 2.23
  128.0495 C9H6N+ 1 128.0495 0.57
  129.0336 C9H5O+ 1 129.0335 1.21
  150.0463 C12H6+ 1 150.0464 -0.62
  151.0541 C12H7+ 1 151.0542 -1.01
  152.0619 C12H8+ 1 152.0621 -1.08
  169.0646 C12H9O+ 1 169.0648 -1.23
  176.062 C14H8+ 1 176.0621 -0.4
  178.0778 C14H10+ 1 178.0777 0.65
  201.0572 C15H7N+ 1 201.0573 -0.69
  203.0724 C15H9N+ 1 203.073 -2.77
  220.0755 C15H10NO+ 1 220.0757 -0.79
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 3264117.8 118
  53.0386 3898657.2 141
  75.0229 1746065.1 63
  77.0385 5792762 209
  95.049 15469142 560
  104.0493 3384881.5 122
  105.0337 2809095 101
  128.0495 815424 29
  129.0336 1437563.4 52
  150.0463 1341888.9 48
  151.0541 2012053.1 72
  152.0619 3542697 128
  169.0646 11444240 414
  176.062 27557416 999
  178.0778 4674078 169
  201.0572 1993518.6 72
  203.0724 14490797 525
  220.0755 2938303.8 106
//
