ACCESSION: MSBNK-BAFG-CSL2311108768
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-000i-4900000000-407b042a43b08e00bf59
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  44.0614 0.6 17
  58.0739 0.4 11
  65.046 3.6 103
  73.011 0.4 11
  73.0189 0.4 11
  74.0211 5.1 145
  75.0282 5 143
  76.0357 3.3 94
  77.0443 8.5 243
  78.052 1.8 51
  85.011 1 28
  86.0192 3.3 94
  87.0265 6.2 177
  88.0341 4.1 117
  89.0426 13 372
  91.0567 0.8 22
  98.0171 2.8 80
  99.0265 1.5 42
  100.0319 0.6 17
  101.0396 1.5 42
  102.0475 5.3 151
  103.057 0.5 14
  110.0175 1 28
  111.0261 0.6 17
  113.0398 12.9 369
  114.0463 2.3 65
  115.0556 10.8 309
  125.0394 1.8 51
  126.0478 9.2 263
  127.0549 3.4 97
  128.064 2.6 74
  137.0393 2 57
  138.0472 3.5 100
  139.0545 34.9 999
  140.0608 0.4 11
  149.038 1.1 31
  150.0467 6 171
  151.0554 11.1 317
  152.0623 9.9 283
  161.0379 0.5 14
  162.0478 1 28
  163.053 4.5 128
  164.058 1.2 34
  165.0709 1.3 37
  166.0586 0.4 11
  175.0534 0.6 17
  176.0615 1.8 51
  187.0495 0.7 20
  188.0581 0.6 17
//