ACCESSION: MSBNK-BAFG-CSL2311108782
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udr-0900000000-d3dac4ad1386880abaeb
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  44.0646 1.1 16
  58.074 1.9 28
  77.0437 5 75
  88.0369 0.9 13
  89.0422 2.2 33
  91.0559 1.2 18
  101.04 1.3 19
  102.0482 1.7 25
  103.0567 1.5 22
  113.0407 1.6 24
  114.0487 4.9 74
  115.056 18.3 276
  116.0639 1 15
  117.0696 0.8 12
  126.0471 3.7 55
  127.0552 16.3 246
  128.0629 12.8 193
  129.071 1.5 22
  131.0511 1.1 16
  138.0453 0.7 10
  139.0552 66.1 999
  140.0627 20.3 306
  141.0709 14 211
  142.0411 1 15
  142.0757 1.4 21
  143.0508 1 15
  150.0464 2.8 42
  151.0549 15.3 231
  152.0631 59.1 893
  153.0698 13.6 205
  154.0701 1.9 28
  155.0491 8.5 128
  156.0553 0.8 12
  163.055 3.3 49
  164.0623 6.5 98
  165.0704 16.5 249
  166.073 1 15
  167.0513 1 15
  167.0802 1.1 16
  168.057 11 166
  169.0323 0.8 12
  169.0648 3.4 51
  170.0389 2.3 34
  171.0452 0.8 12
  176.0633 3.6 54
  177.07 2.8 42
  178.0772 5.9 89
  179.0551 1.1 16
  179.0882 1.1 16
  180.0569 1.5 22
  181.063 5.5 83
  182.0704 0.7 10
  183.0438 6.5 98
  185.0602 0.7 10
  187.0548 1 15
  189.0677 3.2 48
  192.0662 0.7 10
  193.0616 0.8 12
  195.0825 0.7 10
  196.0522 0.7 10
  197.0567 1.1 16
  205.0676 1.5 22
  208.0507 0.8 12
  209.059 0.7 10
  211.0793 0.8 12
  221.0591 1 15
//