ACCESSION: MSBNK-BAFG-CSL2311108777
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-000i-6900000000-1b3251e74b2a618f9b24
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0671 0.5 28
  65.0453 3.2 179
  73.0114 0.6 33
  74.0216 5.6 314
  75.0282 5.5 308
  76.0377 3.3 185
  77.0441 7.1 398
  78.0517 1.8 101
  85.013 1.3 72
  86.0193 4.5 252
  87.0272 6.5 364
  88.035 3.5 196
  89.0422 12.3 690
  91.0587 1 56
  98.0167 3.4 190
  99.0255 2.3 129
  100.0348 0.6 33
  101.0408 1.2 67
  102.0477 3.4 190
  110.018 1.1 61
  111.0244 1.2 67
  113.04 10.9 611
  114.0461 1.2 67
  115.0565 7.9 443
  122.0153 0.6 33
  125.0404 1 56
  126.048 6.9 387
  127.0563 1.7 95
  128.0623 1.2 67
  137.0387 2.3 129
  138.0482 3.1 173
  139.0559 17.8 999
  149.043 0.7 39
  150.0474 6.1 342
  151.0528 6.4 359
  152.0608 4.4 246
  162.0469 1 56
  163.0554 3.6 202
  164.064 0.9 50
  165.0702 0.8 44
  175.0544 0.6 33
  176.0641 1.2 67
//