ACCESSION: MSBNK-BAFG-CSL2311108639
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-053i-1941000000-d9358605a6d4c7c40933
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  68.0194 0.8 11
  71.0662 1 14
  72.0497 4 59
  72.0865 5 73
  74.1017 8.3 122
  76.0247 1.2 17
  88.0217 3.1 45
  96.0486 1.4 20
  99.0934 8.3 122
  100.0773 7.3 107
  101.0279 1.5 22
  103.03 6.3 93
  104.0149 4 59
  115.0311 6.2 91
  116.0144 1.9 28
  116.0512 0.8 11
  118.0646 0.8 11
  119.0609 1 14
  124.0767 3.7 54
  129.0216 5 73
  131.0249 17.2 254
  132.0102 1.1 16
  134.0231 0.7 10
  134.0609 0.7 10
  142.0183 0.8 11
  143.024 2.7 39
  144.0309 1.2 17
  145.038 0.8 11
  157.016 8.2 121
  158.0279 0.9 13
  159.0196 32.9 486
  160.0123 1 14
  161.0353 3.6 53
  163.0511 1.6 23
  168.0288 3.3 48
  170.0113 19.1 282
  171.0184 11.3 166
  182.0425 2.5 36
  185.011 38.8 573
  186.0195 0.9 13
  186.0641 1 14
  186.0999 1.1 16
  187.014 38.3 566
  187.0708 1.8 26
  189.0317 1.7 25
  200.0784 1.4 20
  204.0859 0.9 13
  207.0396 1 14
  208.0241 2.7 39
  215.008 18.9 279
  215.1052 5.9 87
  217.104 0.7 10
  233.0196 67.6 999
  239.1024 9.6 141
  260.1099 0.9 13
  272.0967 0.7 10
  278.1121 5.2 76
  306.1079 39.9 589
//