ACCESSION: MSBNK-Eawag-EQ01102002
RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 30%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.195 min
MS$FOCUSED_ION: BASE_PEAK 306.1085
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 547436965.48
MS$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$SPLASH: splash10-053r-3494000000-c61c145ce988d0adcbe6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.49
  72.0808 C4H10N+ 1 72.0808 0.17
  74.0964 C4H12N+ 1 74.0964 0.04
  99.0918 C5H11N2+ 1 99.0917 1.26
  100.0757 C5H10NO+ 1 100.0757 0.19
  115.0288 C7H3N2+ 1 115.0291 -2.79
  124.0758 C7H10NO+ 1 124.0757 1.22
  131.024 C7H3N2O+ 1 131.024 0.27
  159.0189 C8H3N2O2+ 1 159.0189 -0.21
  170.0109 C9H2N2O2+ 1 170.0111 -0.88
  171.0189 C9H3N2O2+ 1 171.0189 -0.23
  185.0106 C10H3NO3+ 1 185.0107 -0.66
  187.0136 C9H3N2O3+ 1 187.0138 -1.19
  203.0214 C10H5NO4+ 1 203.0213 0.51
  205.0242 C9H5N2O4+ 1 205.0244 -0.78
  215.0088 C10H3N2O4+ 1 215.0087 0.42
  215.1052 C12H13N3O+ 1 215.1053 -0.4
  233.0194 C10H5N2O5+ 1 233.0193 0.24
  239.1025 C11H15N2O4+ 1 239.1026 -0.45
  278.1135 C13H16N3O4+ 1 278.1135 -0.17
  306.1085 C14H16N3O5+ 1 306.1084 0.2
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  72.0444 1463308 33
  72.0808 5626909 129
  74.0964 12112951 278
  99.0918 3781615 87
  100.0757 5059877 116
  115.0288 541739.8 12
  124.0758 2710222.5 62
  131.024 2199520 50
  159.0189 5297921 121
  170.0109 2104665.5 48
  171.0189 2589627 59
  185.0106 2653997.8 61
  187.0136 10072947 231
  203.0214 8489520 195
  205.0242 1877853.1 43
  215.0088 8391427 193
  215.1052 2073754.2 47
  233.0194 43420268 999
  239.1025 2484392.5 57
  278.1135 1423143.5 32
  306.1085 37408500 860
//
