ACCESSION: MSBNK-BAFG-CSL2311108645
RECORD_TITLE: Entacapone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0pj0-1900000000-9ba03272cd88bea763f7
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  43.0406 0.5 22
  44.0228 0.6 26
  68.02 1.1 49
  71.0656 1.6 71
  72.0506 3.6 161
  72.086 1.9 85
  74.1031 2.3 103
  75.0152 0.6 26
  76.0229 4 179
  78.0366 0.5 22
  80.0185 1.1 49
  88.0212 4.8 215
  90.0372 0.9 40
  91.0559 0.4 17
  96.0465 0.7 31
  99.0926 3.7 165
  100.0773 2.4 107
  101.0272 5 223
  103.0301 8.1 362
  104.0144 5.8 259
  104.0429 0.8 35
  105.0448 0.6 26
  106.031 0.5 22
  114.0224 1.3 58
  115.0293 5 223
  116.0141 1.8 80
  116.0389 1 44
  116.0494 0.5 22
  117.0248 0.4 17
  117.0458 0.4 17
  118.0512 0.4 17
  119.0594 0.6 26
  122.0378 0.8 35
  124.0779 1.2 53
  129.0212 10.1 452
  130.0358 0.5 22
  131.0252 15.5 694
  132.0078 1.3 58
  132.0448 0.5 22
  133.0157 0.5 22
  133.0413 0.9 40
  134.0269 0.8 35
  142.0162 3.1 138
  143.0224 2.2 98
  144.0308 0.9 40
  144.0545 0.8 35
  145.0174 0.5 22
  145.0425 0.7 31
  157.0155 6.1 273
  158.0244 1 44
  158.0366 0.6 26
  158.0708 0.7 31
  159.0193 22.3 999
  161.0335 0.5 22
  161.043 0.8 35
  161.1061 0.4 17
  163.0511 0.8 35
  168.0303 2.3 103
  170.0114 19.6 878
  171.0175 4.8 215
  172.0514 1.5 67
  172.0859 0.8 35
  173.0406 0.5 22
  173.0695 0.5 22
  177.1023 0.6 26
  185.0101 8.8 394
  186.0138 0.5 22
  186.0274 0.4 17
  186.0667 0.7 31
  186.1047 1.5 67
  187.0146 10.2 456
  187.0747 2 89
  193.1091 0.9 40
  200.0801 0.9 40
  204.0869 0.4 17
  207.04 0.8 35
  208.023 0.4 17
  215.0085 1.9 85
  215.1033 1.9 85
  217.1007 0.4 17
  233.0201 2.8 125
  239.101 1.9 85
  272.0975 0.4 17
//