ACCESSION: MSBNK-BAFG-CSL2311108776
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udr-0900000000-c68bc9b8d08c867d521f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  44.0612 1.4 20
  58.0743 1 14
  75.0273 0.7 10
  77.0432 7.2 106
  78.0501 0.9 13
  87.0285 0.8 11
  88.0342 1.8 26
  89.0435 4.3 63
  91.0588 1.8 26
  101.0392 1.8 26
  102.0485 3.1 46
  103.0563 1.3 19
  113.0405 3.9 57
  114.0481 6.6 97
  115.0553 23.3 345
  116.064 0.7 10
  125.0381 0.9 13
  126.0475 5.7 84
  127.0549 15.9 236
  128.062 11.9 176
  129.0691 0.8 11
  131.0493 0.8 11
  138.0483 1.1 16
  139.0547 67.3 999
  140.0616 10.8 160
  141.0701 9.1 135
  143.0507 0.8 11
  150.0474 5.5 81
  151.054 15.3 227
  152.062 49 727
  153.0709 8.1 120
  155.0502 4.3 63
  163.055 5.9 87
  164.0615 6.2 92
  165.0696 11 163
  167.0757 0.9 13
  168.0595 3.5 51
  169.0647 1 14
  170.0351 1.2 17
  176.0622 3.8 56
  177.0673 1.5 22
  178.076 3.7 54
  181.065 3 44
  183.0436 1.5 22
  187.0485 0.8 11
  188.0649 0.7 10
  189.0667 2 29
  205.0652 0.8 11
//