ACCESSION: MSBNK-BAFG-CSL2311108653
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ufr-4900000000-53be4919f1d7d91e40b0
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  43.0395 0.5 35
  44.0237 1.9 136
  52.0299 0.6 43
  68.0183 0.8 57
  68.0237 0.6 43
  71.0667 0.8 57
  72.0503 2.4 172
  72.0863 0.6 43
  74.0206 1 71
  74.1 0.6 43
  75.0162 2.2 158
  76.0239 13.9 999
  77.0264 0.5 35
  77.0386 1 71
  78.0409 1.5 107
  80.0178 2.9 208
  87.0138 3.3 237
  88.0221 7.3 524
  89.0284 0.6 43
  89.0393 0.6 43
  90.0369 1.5 107
  99.0936 0.6 43
  100.022 0.5 35
  100.0779 0.6 43
  101.0282 13.6 977
  102.0114 0.7 50
  102.037 2 143
  103.0356 7.2 517
  104.0149 6.1 438
  104.0387 0.7 50
  104.0495 1.3 93
  105.0159 0.7 50
  105.0457 0.9 64
  113.0266 1.4 100
  114.0221 7.3 524
  115.0297 2.1 150
  116.0149 0.6 43
  116.0391 1.4 100
  116.0493 0.5 35
  117.0456 1.4 100
  118.0512 0.6 43
  118.0622 0.4 28
  119.062 0.5 35
  121.0396 0.9 64
  122.0363 1.9 136
  128.0396 0.7 50
  129.0224 3.5 251
  130.0353 2.4 172
  131.0268 4.6 330
  131.0592 0.6 43
  132.0213 1.6 114
  132.0326 1 71
  133.0356 0.5 35
  133.0503 0.7 50
  133.0717 0.6 43
  134.0336 0.4 28
  141.0211 0.5 35
  142.0173 5.1 366
  143.023 0.7 50
  143.0617 0.5 35
  144.032 0.5 35
  144.057 1.1 79
  145.0397 0.9 64
  146.0366 0.4 28
  157.0185 0.4 28
  158.0243 0.9 64
  159.0308 8 574
  160.0376 0.5 35
  161.0546 0.7 50
  170.0111 3.4 244
  171.0173 0.7 50
  172.052 0.7 50
  187.0198 0.6 43
//