ACCESSION: MSBNK-LCSB-LU073203
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 732
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9368
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9366
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate
CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅NO₂
CH$EXACT_MASS: 277.1103
CH$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 5232-99-5
CH$LINK: KEGG D04101
CH$LINK: PUBCHEM CID:243274
CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 212674

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4167633.6875
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 2.99.2

PK$SPLASH: splash10-0kai-0390000000-21a82d7a1503d0a88adf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  68.997 C3HO2+ 1 68.9971 -1.53
  77.0387 C6H5+ 1 77.0386 2.14
  95.0492 C6H7O+ 1 95.0491 0.1
  96.044 C5H6NO+ 1 96.0444 -3.81
  104.0495 C7H6N+ 1 104.0495 -0.24
  105.0335 C7H5O+ 1 105.0335 0.36
  128.0494 C9H6N+ 1 128.0495 -0.75
  129.0335 C9H5O+ 1 129.0335 -0.2
  130.029 C8H4NO+ 1 130.0287 2.19
  147.0442 C9H7O2+ 1 147.0441 0.83
  153.0699 C12H9+ 1 153.0699 0.39
  154.0291 C10H4NO+ 1 154.0287 2.36
  157.0285 C10H5O2+ 1 157.0284 0.28
  165.07 C13H9+ 1 165.0699 0.68
  167.0855 C13H11+ 1 167.0855 0.06
  176.0625 C14H8+ 1 176.0621 2.45
  177.07 C14H9+ 1 177.0699 0.73
  178.0776 C14H10+ 1 178.0777 -0.55
  179.0857 C14H11+ 1 179.0855 1.18
  181.0646 C13H9O+ 1 181.0648 -0.86
  182.0965 C13H12N+ 1 182.0964 0.55
  183.0807 C13H11O+ 1 183.0804 1.35
  191.0859 C15H11+ 1 191.0855 2.12
  195.0805 C14H11O+ 1 195.0804 0.41
  203.0731 C15H9N+ 1 203.073 0.7
  204.0809 C15H10N+ 1 204.0808 0.65
  205.0655 C15H9O+ 1 205.0648 3.23
  206.0966 C15H12N+ 1 206.0964 0.7
  207.0808 C15H11O+ 1 207.0804 1.93
  215.0861 C17H11+ 1 215.0855 2.73
  222.0915 C15H12NO+ 1 222.0913 0.75
  232.0758 C16H10NO+ 1 232.0757 0.38
  234.128 C17H16N+ 1 234.1277 1.04
  235.0746 C16H11O2+ 1 235.0754 -3.03
  236.1067 C16H14NO+ 1 236.107 -1.34
  242.0972 C18H12N+ 1 242.0964 3.02
  243.0807 C18H11O+ 1 243.0804 0.92
  246.0531 C16H8NO2+ 1 246.055 -7.48
  250.0863 C16H12NO2+ 1 250.0863 0.24
  264.1014 C17H14NO2+ 1 264.1019 -2.04
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0386 3280.9 2
  68.997 6082.4 5
  77.0387 4260.7 3
  95.0492 7902.8 7
  96.044 1956.2 1
  104.0495 33303.1 29
  105.0335 566676.9 503
  128.0494 3338.8 2
  129.0335 18300.7 16
  130.029 3190.6 2
  147.0442 19786.1 17
  153.0699 3590.7 3
  154.0291 3045 2
  157.0285 11780.1 10
  165.07 6473 5
  167.0855 5074 4
  176.0625 7301.4 6
  177.07 41298.7 36
  178.0776 17989.5 15
  179.0857 34182.1 30
  181.0646 5308.6 4
  182.0965 21740.7 19
  183.0807 9444.8 8
  191.0859 5118.7 4
  195.0805 13634.9 12
  203.0731 44738.2 39
  204.0809 498451.9 442
  205.0655 4131.5 3
  206.0966 23885 21
  207.0808 14974 13
  215.0861 5991.3 5
  222.0915 63426 56
  232.0758 1124394.2 999
  234.128 4933.9 4
  235.0746 5009.8 4
  236.1067 16650.8 14
  242.0972 2882.5 2
  243.0807 5278.9 4
  246.0531 12698.8 11
  250.0863 187456.5 166
  264.1014 11716.1 10
//