ACCESSION: MSBNK-BAFG-CSL2311108767
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0uxu-0900000000-14cff65cc36470fa5853
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  44.0633 1.1 20
  55.0304 1 18
  56.058 0.6 11
  58.0741 2.4 44
  77.0445 2.4 44
  78.0502 0.6 11
  89.0426 0.9 16
  91.0569 1.4 25
  102.0488 1.3 24
  103.0565 1.3 24
  113.0412 0.8 14
  114.0482 2.6 48
  115.0558 15.1 280
  116.0643 1.7 31
  117.0668 1.1 20
  122.0378 0.6 11
  126.0469 1.3 24
  127.056 11.3 209
  128.0633 14.6 271
  129.0704 2.6 48
  131.0488 1.4 25
  138.0458 0.6 11
  139.0557 39.3 729
  140.0632 27.4 508
  141.0708 16 297
  142.0427 0.9 16
  142.0787 2.1 38
  143.0489 1.3 24
  144.0589 1.6 29
  145.0702 0.6 11
  150.0487 1.6 29
  151.0549 12.3 228
  152.0633 53.8 999
  153.071 26.4 490
  154.0785 2.8 51
  155.0506 9.1 168
  155.086 1.7 31
  156.0565 1.8 33
  157.0671 0.9 16
  163.055 1.8 33
  164.0622 5.8 107
  165.0706 22.7 421
  166.0815 1.2 22
  167.0446 1.2 22
  167.0852 2 37
  168.0582 25.7 477
  169.0301 0.8 14
  169.0627 8.3 154
  170.0354 3 55
  170.0741 2.1 38
  171.045 1.5 27
  171.0813 1.5 27
  176.0634 2.8 51
  177.0719 2.9 53
  178.0777 8.7 161
  179.0506 1.3 24
  179.0861 2.2 40
  180.054 3.1 57
  181.0648 10 185
  182.074 1.6 29
  183.0452 13.8 256
  183.0778 2.2 40
  184.051 1.4 25
  185.0581 1.7 31
  188.0618 0.6 11
  189.0692 3.7 68
  193.0673 1.2 22
  194.0712 0.6 11
  195.0413 1.2 22
  195.0785 1.3 24
  196.0513 3.6 66
  197.0603 3.6 66
  198.0661 2.2 40
  199.0744 0.9 16
  205.0654 2.9 53
  206.0783 0.6 11
  207.0473 0.7 12
  207.0732 0.8 14
  208.0531 2.4 44
  209.0621 3 55
  210.0699 0.6 11
  210.0917 0.6 11
  211.0765 2.2 40
  220.1022 0.6 11
  221.0613 1.5 27
  222.0869 0.7 12
  223.0339 0.8 14
  223.0752 1.6 29
  224.0469 1 18
  225.0559 1.1 20
  237.053 1.3 24
  239.075 0.6 11
//