ACCESSION: MSBNK-BAFG-CSL2311108641
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fbi-7900000000-708a7a11f3d4dda49735
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0426 1.3 87
  44.0256 1.7 114
  52.0284 0.7 47
  63.039 0.5 33
  68.0206 0.9 60
  72.0513 1.5 101
  74.0191 2.1 141
  75.0147 4.4 297
  76.0256 14.8 999
  77.0098 0.4 27
  77.0359 3.3 222
  78.0398 1 67
  78.0545 0.6 40
  80.0174 2 134
  87.0142 5.9 398
  88.0211 7.3 492
  89.028 1.4 94
  90.0382 1.7 114
  91.0469 0.7 47
  100.0205 0.5 33
  100.0778 0.6 40
  101.0277 10.8 729
  102.0117 0.8 54
  102.0354 2.2 148
  103.0332 3.5 236
  103.0437 2.4 161
  104.0164 2.6 175
  104.0456 1.8 121
  105.0167 0.4 27
  105.0451 1.2 80
  106.0421 0.4 27
  113.0258 1.2 80
  114.0225 5.6 377
  114.0378 0.6 40
  115.0317 1.6 108
  116.0379 2.1 141
  117.0463 1.3 87
  118.0651 0.5 33
  119.061 0.6 40
  121.0403 0.6 40
  122.0336 0.7 47
  129.0203 1.3 87
  129.0445 0.5 33
  130.036 2.8 188
  131.0352 2.4 161
  131.0617 0.5 33
  132.0228 1.9 128
  132.0497 0.4 27
  133.0392 0.6 40
  134.038 0.4 27
  141.0222 0.4 27
  141.0387 0.5 33
  142.0155 3.1 209
  144.0582 0.9 60
  158.0236 0.8 54
  159.0303 2.4 161
  171.0212 0.5 33
  172.0508 0.4 27
//