ACCESSION: MSBNK-Eawag-EQ01102055
RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11020
CH$NAME: Entacapone
CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H15N3O5
CH$EXACT_MASS: 305.1011706
CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3
CH$LINK: CAS 116314-67-1
CH$LINK: PUBCHEM CID:5281081
CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3848681
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.172 min
MS$FOCUSED_ION: BASE_PEAK 304.094
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0939
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 682091319.81
MS$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$SPLASH: splash10-014i-9500000000-cc9b085dfadd35d702fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -1.29
  100.0193 C7H2N- 1 100.0193 0.31
  118.03 C7H4NO- 1 118.0298 1.23
  128.0142 C8H2NO- 1 128.0142 0.14
  131.0378 C8H5NO- 1 131.0377 1.08
  143.025 C8H3N2O- 1 143.0251 -0.29
  156.0092 C9H2NO2- 1 156.0091 0.64
  157.0168 C9H3NO2- 1 157.0169 -0.58
  169.0404 C10H5N2O- 1 169.0407 -1.7
  184.0039 C10H2NO3- 1 184.004 -0.45
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.9985 70257592 999
  100.0193 4951105.5 70
  118.03 1599064.5 22
  128.0142 5704870.5 81
  131.0378 905742.9 12
  143.025 5108652.5 72
  156.0092 9919298 141
  157.0168 10974532 156
  169.0404 2213705 31
  184.0039 5025695 71
//
