ACCESSION: MSBNK-BAFG-CSL2311108771
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0f79-2900000000-21af7a3403650b2f080a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  44.0603 0.6 11
  58.0768 0.7 13
  65.0454 2.8 53
  74.0207 3.2 60
  75.0282 5.3 100
  76.0363 3.2 60
  77.0437 9.9 188
  78.0509 2.3 43
  86.0191 2.1 39
  87.0273 3.9 74
  88.034 4.7 89
  89.0425 14 265
  91.0576 1.1 20
  98.0167 1.9 36
  99.0256 1.6 30
  100.0358 1.1 20
  101.0406 2.6 49
  102.0483 6.3 119
  111.0267 0.7 13
  113.0399 13.6 258
  114.0487 3.9 74
  115.0553 16.5 313
  125.0384 1.8 34
  126.047 10.3 195
  127.0551 6.7 127
  128.063 3.2 60
  137.0366 1.3 24
  138.0486 3.7 70
  139.0549 52.6 999
  140.0583 0.7 13
  141.0731 1.3 24
  149.0394 1.1 20
  150.0471 9.9 188
  151.0545 15 284
  152.0622 18.4 349
  153.0664 0.7 13
  154.0658 0.7 13
  155.0501 0.6 11
  162.0511 0.7 13
  163.0548 7.2 136
  164.0626 2.3 43
  165.0684 2.4 45
  175.0535 0.6 11
  176.0619 3.4 64
  177.0703 0.7 13
  187.0546 1.3 24
  188.0603 0.6 11
//