ACCESSION: MSBNK-LCSB-LU073204
RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 60; 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 9325
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9323
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4708299.9375
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$SPLASH: splash10-0zfr-0790000000-6267a679d17fbb05441d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.79
  68.9972 C3HO2+ 1 68.9971 1.02
  77.0386 C6H5+ 1 77.0386 -0.13
  95.0492 C6H7O+ 1 95.0491 0.51
  103.0543 C8H7+ 1 103.0542 1.18
  104.0496 C7H6N+ 1 104.0495 0.72
  105.0336 C7H5O+ 1 105.0335 0.73
  116.0495 C8H6N+ 1 116.0495 -0.22
  128.0494 C9H6N+ 1 128.0495 -0.63
  129.0335 C9H5O+ 1 129.0335 0.15
  130.0288 C8H4NO+ 1 130.0287 0.55
  147.0442 C9H7O2+ 1 147.0441 0.73
  152.0618 C12H8+ 1 152.0621 -1.94
  153.0701 C12H9+ 1 153.0699 1.39
  154.029 C10H4NO+ 1 154.0287 1.47
  157.0286 C10H5O2+ 1 157.0284 0.96
  165.0699 C13H9+ 1 165.0699 -0.06
  167.0858 C13H11+ 1 167.0855 1.53
  169.0646 C12H9O+ 1 169.0648 -1.02
  176.0622 C14H8+ 1 176.0621 0.98
  177.07 C14H9+ 1 177.0699 0.64
  178.065 C13H8N+ 1 178.0651 -0.87
  178.0778 C14H10+ 1 178.0777 0.4
  179.0857 C14H11+ 1 179.0855 0.75
  181.0646 C13H9O+ 1 181.0648 -0.86
  182.0966 C13H12N+ 1 182.0964 0.89
  186.1283 C13H16N+ 1 186.1277 2.83
  190.0773 C15H10+ 1 190.0777 -2.23
  191.0858 C15H11+ 1 191.0855 1.64
  195.0805 C14H11O+ 1 195.0804 0.17
  196.0762 C13H10NO+ 1 196.0757 2.47
  202.0652 C15H8N+ 1 202.0651 0.53
  202.0769 C16H10+ 1 202.0777 -4.09
  203.0731 C15H9N+ 1 203.073 0.7
  204.0809 C15H10N+ 1 204.0808 0.8
  205.0656 C15H9O+ 1 205.0648 4.05
  206.0966 C15H12N+ 1 206.0964 0.99
  207.0801 C15H11O+ 1 207.0804 -1.54
  215.0856 C17H11+ 1 215.0855 0.39
  220.0757 C15H10NO+ 1 220.0757 0.08
  222.0913 C15H12NO+ 1 222.0913 -0.07
  232.0759 C16H10NO+ 1 232.0757 0.71
  234.1273 C17H16N+ 1 234.1277 -1.63
  236.1071 C16H14NO+ 1 236.107 0.28
  246.0535 C16H8NO2+ 1 246.055 -6.11
  250.0862 C16H12NO2+ 1 250.0863 -0.13
  264.1023 C17H14NO2+ 1 264.1019 1.54
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0386 18930.8 21
  68.9972 13223.4 14
  77.0386 8904.4 10
  95.0492 53017.5 59
  103.0543 6341.1 7
  104.0496 85301.2 96
  105.0336 703748.5 793
  116.0495 2365.7 2
  128.0494 15265.3 17
  129.0335 32069.7 36
  130.0288 5420.9 6
  147.0442 12888.9 14
  152.0618 2383.3 2
  153.0701 21468.3 24
  154.029 13331.7 15
  157.0286 8987.7 10
  165.0699 15267.4 17
  167.0858 7024.9 7
  169.0646 12006.9 13
  176.0622 99716.9 112
  177.07 302779.4 341
  178.065 5243.5 5
  178.0778 75131.1 84
  179.0857 23979.2 27
  181.0646 24991.8 28
  182.0966 12089.9 13
  186.1283 2844.1 3
  190.0773 2621.4 2
  191.0858 4111 4
  195.0805 42615.3 48
  196.0762 4971.9 5
  202.0652 11590.2 13
  202.0769 2893.4 3
  203.0731 305699.8 344
  204.0809 886304.4 999
  205.0656 5163.8 5
  206.0966 21603 24
  207.0801 4850.6 5
  215.0856 8910.2 10
  220.0757 10114.2 11
  222.0913 26284.9 29
  232.0759 458350.5 516
  234.1273 9902.7 11
  236.1071 5636.4 6
  246.0535 3733.8 4
  250.0862 33642.1 37
  264.1023 3029.4 3
//