ACCESSION: MSBNK-BAFG-CSL2311108646
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0zi0-2900000000-19a77781d87f36fa951a
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43.039 0.8 44
  43.0451 0.5 28
  44.0247 1 56
  68.0205 1.6 89
  71.0656 1.5 84
  72.0502 5.1 286
  72.0876 1.5 84
  74.1035 1 56
  75.0163 1.3 72
  76.0239 10.7 600
  77.012 0.4 22
  77.0441 0.4 22
  78.0403 1.5 84
  80.0177 2.8 157
  87.0136 1.5 84
  88.0217 8.5 477
  90.0366 1.8 101
  91.056 0.6 33
  94.0464 0.4 22
  99.0936 1.9 106
  100.0784 1.1 61
  101.0285 13.3 746
  102.0353 1 56
  103.0318 10.7 600
  104.0146 8.3 465
  104.0361 0.5 28
  104.0474 0.7 39
  105.0269 0.4 22
  105.0485 0.8 44
  106.0299 0.8 44
  113.0285 0.6 33
  114.0222 6.6 370
  115.0305 4.8 269
  116.0146 1.2 67
  116.0385 2 112
  116.0535 0.5 28
  117.0223 0.6 33
  117.0492 1.2 67
  118.0552 0.5 28
  118.0681 0.4 22
  119.0375 0.5 28
  119.061 0.7 39
  121.0421 0.6 33
  122.0382 1.8 101
  128.0335 0.5 28
  128.0456 0.5 28
  129.0219 12.1 679
  130.0333 2.8 157
  131.0254 12.5 701
  132.0215 1.7 95
  132.0426 0.5 28
  133.0196 0.6 33
  133.0442 0.4 22
  133.0731 0.5 28
  134.0362 1.2 67
  141.0229 0.7 39
  142.0171 8.1 454
  143.0245 1.2 67
  143.0596 0.6 33
  144.0347 1.2 67
  144.0543 0.9 50
  145.0421 1 56
  147.0582 0.5 28
  149.0468 0.4 22
  149.0704 0.5 28
  157.0161 2.5 140
  158.0275 2.1 117
  158.0711 0.4 22
  159.0283 17.8 999
  160.0522 0.7 39
  161.0425 1 56
  168.0285 2.1 117
  170.0111 14.9 836
  171.0207 2 112
  172.0512 1.6 89
  172.0882 1.2 67
  177.1009 0.6 33
  185.0074 2.2 123
  186.0148 0.5 28
  186.1013 0.8 44
  187.0075 0.4 22
  187.0239 2.4 134
  187.0747 0.7 39
  200.0852 0.6 33
//