ACCESSION: MSBNK-BAFG-CSL2311108650
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004r-9400000000-dea08199604ca9fe59b9
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0435 1.4 107
  44.0255 1.7 130
  52.033 0.7 53
  72.0492 0.6 46
  74.0199 2.4 184
  75.0161 5.1 391
  75.0287 1.1 84
  76.0268 13 999
  77.0302 1.1 84
  77.0425 1.1 84
  78.0371 0.9 69
  80.0167 1 76
  86.019 0.6 46
  87.014 6.7 514
  88.0217 5.5 422
  89.028 0.8 61
  89.0392 0.8 61
  90.0379 2.3 176
  91.0414 0.5 38
  94.0442 0.4 30
  100.0217 0.5 38
  101.0277 5.5 422
  102.0144 0.7 53
  102.0346 2 153
  103.0292 0.8 61
  103.0422 1.3 99
  104.0147 0.7 53
  104.0387 0.6 46
  104.0503 1.1 84
  105.0481 1.1 84
  113.0253 1 76
  114.023 3 230
  115.0299 0.8 61
  116.0432 0.5 38
  117.0455 0.7 53
  121.0381 0.5 38
  122.0394 0.4 30
  130.029 0.6 46
  130.0393 0.9 69
  131.0397 0.6 46
  131.0602 0.4 30
  132.0212 1 76
  132.0445 0.6 46
  142.0208 0.6 46
  158.0235 0.5 38
//