ACCESSION: MSBNK-BAFG-CSL2311108642
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Entacapone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₅N₃O₅
CH$EXACT_MASS: 305.1012
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$LINK: CAS 130929-57-6
CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.381 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 306.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0pc9-1910000000-ba20c2597d406beeb2b3
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43.0419 1.1 51
  44.0254 0.8 37
  68.021 1.5 70
  71.0661 1.3 61
  72.05 4.4 207
  72.085 2 94
  74.1014 2.4 113
  75.0168 1 47
  76.0237 5.5 259
  78.0385 0.8 37
  80.0174 2 94
  87.0159 1 47
  88.0217 6 282
  89.0272 0.8 37
  90.0369 1.1 51
  96.0455 0.7 32
  99.0936 2.9 136
  100.0767 3 141
  101.0285 8.6 405
  102.0367 1.2 56
  103.0312 9.7 457
  104.0143 6.1 287
  104.0502 0.7 32
  105.0186 0.5 23
  105.0479 0.7 32
  106.0359 0.9 42
  114.0215 2.6 122
  115.0297 4.3 202
  116.0127 1.3 61
  116.0383 1.3 61
  117.0473 0.9 42
  118.0614 0.9 42
  119.0642 0.8 37
  121.0406 0.5 23
  122.0362 0.9 42
  124.0761 0.7 32
  128.0451 0.4 18
  129.0214 8.7 409
  130.0319 1.1 51
  131.0244 14.1 664
  132.0152 0.8 37
  132.0616 0.5 23
  133.0138 0.7 32
  134.0241 0.5 23
  142.0165 5.2 245
  143.0236 1.1 51
  144.0332 1.5 70
  144.0558 0.9 42
  145.0396 0.9 42
  146.0231 0.5 23
  146.0576 0.4 18
  147.0299 0.5 23
  149.0685 0.7 32
  157.0143 4.4 207
  158.0275 1 47
  158.0367 0.6 28
  158.0683 0.5 23
  159.0231 21.2 999
  160.0168 0.9 42
  161.0403 1.5 70
  161.1053 0.6 28
  163.051 0.8 37
  168.0281 2.3 108
  170.0111 14.7 692
  171.0183 3.9 183
  172.0494 1.1 51
  172.0841 0.9 42
  182.0433 0.5 23
  185.011 10.9 513
  186.1014 1.4 65
  187.0131 9.5 447
  187.0714 1.5 70
  189.0298 0.9 42
  193.1119 0.8 37
  200.0838 1.1 51
  207.0311 0.5 23
  208.0224 0.8 37
  215.0107 2.8 131
  215.1059 2.4 113
  233.019 14.2 669
  239.0998 2.3 108
  260.1085 0.5 23
  278.1131 1 47
  306.1081 12.3 579
//