ACCESSION: MSBNK-LCSB-LU073206
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 90; 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 9264
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9261
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5468944.5
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$SPLASH: splash10-0fb9-2940000000-347ff416823247bcd5cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.52
  53.0386 C4H5+ 1 53.0386 0.72
  55.0179 C3H3O+ 1 55.0178 0.6
  68.9971 C3HO2+ 1 68.9971 -0.64
  75.0228 C6H3+ 1 75.0229 -1.72
  77.0385 C6H5+ 1 77.0386 -0.73
  81.0335 C5H5O+ 1 81.0335 0.5
  91.0542 C7H7+ 1 91.0542 -0.49
  94.0414 C6H6O+ 1 94.0413 0.82
  95.0492 C6H7O+ 1 95.0491 0.34
  101.0386 C8H5+ 1 101.0386 0.3
  103.0542 C8H7+ 1 103.0542 -0.08
  104.0495 C7H6N+ 1 104.0495 0.13
  105.0335 C7H5O+ 1 105.0335 0.44
  119.0492 C8H7O+ 1 119.0491 0.39
  128.0494 C9H6N+ 1 128.0495 -0.75
  129.0335 C9H5O+ 1 129.0335 -0.32
  146.06 C9H8NO+ 1 146.06 -0.58
  151.0541 C12H7+ 1 151.0542 -0.66
  152.0621 C12H8+ 1 152.0621 0.17
  153.0699 C12H9+ 1 153.0699 0.29
  154.0286 C10H4NO+ 1 154.0287 -1.2
  154.0401 C11H6O+ 1 154.0413 -8.05
  165.07 C13H9+ 1 165.0699 0.49
  168.0568 C12H8O+ 1 168.057 -0.77
  169.0648 C12H9O+ 1 169.0648 0.33
  175.0547 C14H7+ 1 175.0542 2.53
  176.0621 C14H8+ 1 176.0621 0.37
  177.0699 C14H9+ 1 177.0699 0.12
  178.0652 C13H8N+ 1 178.0651 0.67
  178.0778 C14H10+ 1 178.0777 0.31
  181.0651 C13H9O+ 1 181.0648 1.92
  183.0804 C13H11O+ 1 183.0804 -0.32
  186.1276 C13H16N+ 1 186.1277 -0.61
  189.07 C15H9+ 1 189.0699 0.48
  193.065 C14H9O+ 1 193.0648 1
  195.0807 C14H11O+ 1 195.0804 1.27
  196.0758 C13H10NO+ 1 196.0757 0.45
  201.0573 C15H7N+ 1 201.0573 0.12
  202.0653 C15H8N+ 1 202.0651 0.98
  202.0764 C16H10+ 1 202.0777 -6.36
  203.073 C15H9N+ 1 203.073 0.33
  204.0809 C15H10N+ 1 204.0808 0.72
  206.0962 C15H12N+ 1 206.0964 -1.01
  215.0855 C17H11+ 1 215.0855 0.03
  220.0757 C15H10NO+ 1 220.0757 0.01
  232.0758 C16H10NO+ 1 232.0757 0.58
  234.1278 C17H16N+ 1 234.1277 0.13
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.023 11403.1 16
  53.0386 91588.9 130
  55.0179 3718.8 5
  68.9971 13610.9 19
  75.0228 14148.5 20
  77.0385 42016.3 59
  81.0335 10311.6 14
  91.0542 8515.5 12
  94.0414 9036 12
  95.0492 263531.4 374
  101.0386 8307.7 11
  103.0542 7788.7 11
  104.0495 99187.1 140
  105.0335 223937.5 317
  119.0492 8783.9 12
  128.0494 23842 33
  129.0335 43007.9 61
  146.06 3555.5 5
  151.0541 15531.4 22
  152.0621 22837.5 32
  153.0699 11466.4 16
  154.0286 4935.9 7
  154.0401 10352.4 14
  165.07 19208.2 27
  168.0568 4876.4 6
  169.0648 212004.8 301
  175.0547 6734.2 9
  176.0621 703520.6 999
  177.0699 196479.4 279
  178.0652 11757.1 16
  178.0778 154857.1 219
  181.0651 10689 15
  183.0804 2853.6 4
  186.1276 2360.2 3
  189.07 9141.6 12
  193.065 14192.9 20
  195.0807 9930.8 14
  196.0758 3899.5 5
  201.0573 26074.1 37
  202.0653 32776.9 46
  202.0764 3562.3 5
  203.073 695735.2 987
  204.0809 118593.6 168
  206.0962 2396.4 3
  215.0855 3266.9 4
  220.0757 34283.4 48
  232.0758 9096.5 12
  234.1278 2786.4 3
//