ACCESSION: MSBNK-BAFG-CSL2311108775
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 100 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$NAME: Codeinone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₁₉NO₃
CH$EXACT_MASS: 297.1365
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4
CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3
CH$LINK: CAS 467-13-0
CH$LINK: INCHIKEY XYYVYLMBEZUESM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 298.1438
MS$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$SPLASH: splash10-0ug0-1900000000-bec394e5a5945317d62c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  44.0603 0.8 13
  65.0463 1.3 22
  74.0207 0.9 15
  75.0271 1.4 24
  76.036 0.9 15
  77.044 8.2 141
  78.0524 1.6 27
  87.0278 1.5 25
  88.0355 2 34
  89.0422 6.4 110
  91.0581 1.8 31
  101.0406 2.1 36
  102.0475 5.2 89
  103.0543 0.9 15
  113.0395 6.7 115
  114.0477 7 120
  115.0551 20.4 351
  125.0409 1.3 22
  126.0476 7.1 122
  127.0556 13.4 231
  128.0628 8.1 139
  137.0387 0.7 12
  138.0488 1.6 27
  139.0554 57.9 999
  140.0601 5 86
  141.0703 3.9 67
  142.0394 0.8 13
  149.0398 0.6 10
  150.048 7.3 125
  151.0549 18.5 319
  152.0628 33.7 581
  153.0715 3.3 56
  154.0663 0.7 12
  155.0515 2.2 37
  163.0559 6.6 113
  164.0635 4.2 72
  165.0698 5.8 100
  166.0678 0.8 13
  168.0607 1.7 29
  176.0629 4.3 74
  177.0717 1.1 18
  178.0757 2.3 39
  180.0797 0.8 13
  181.0647 1.1 18
  183.0437 0.6 10
  187.0556 1.5 25
  189.0701 1.6 27
//