ACCESSION: MSBNK-BAFG-CSL2311108773
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0uyi-0930000000-eefbb2cdde58185731de
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  44.0617 2.1 37
  55.0278 1.9 33
  56.058 0.6 10
  58.0747 10.3 181
  91.06 1.4 24
  94.0699 1.2 21
  103.0571 0.6 10
  114.0488 0.6 10
  115.0555 4.3 75
  116.0638 0.8 14
  127.0556 3.8 67
  128.0637 6.2 109
  129.0725 2.6 45
  131.0509 1.3 22
  137.0613 2.1 37
  139.0538 3.2 56
  140.0633 8.8 155
  141.0705 9.2 162
  142.0792 2.3 40
  143.051 0.6 10
  144.0587 3.5 61
  145.0648 0.8 14
  146.0735 1.1 19
  151.0554 3.6 63
  152.0619 17.9 315
  153.0709 56.6 999
  154.0763 5.1 90
  155.0503 2.9 51
  155.0873 8.3 146
  156.0584 2.1 37
  157.0656 0.9 15
  158.0699 0.6 10
  160.0777 0.8 14
  161.0592 1.3 22
  164.0594 1.1 19
  165.0705 32.1 566
  166.0771 1.5 26
  167.0858 3.2 56
  168.0579 27.6 487
  169.065 7.7 135
  170.0368 1.7 30
  170.0737 8.3 146
  171.0439 1.5 26
  171.0815 12.2 215
  172.0503 0.7 12
  175.0759 0.6 10
  176.0664 1 17
  177.073 3.2 56
  178.0793 6.2 109
  179.0531 0.8 14
  179.0849 7 123
  180.0573 7 123
  180.0893 1.3 22
  181.0656 35.2 621
  182.0735 8.4 148
  183.0452 4.4 77
  183.0807 16.7 294
  184.0556 2.4 42
  184.0788 0.7 12
  184.0984 0.7 12
  185.0594 8.2 144
  185.0976 3.4 60
  186.0664 1.8 31
  187.0735 1.3 22
  189.0698 4.4 77
  190.0783 1.1 19
  191.0888 1.7 30
  193.067 4.1 72
  194.0754 1.8 31
  194.0948 0.7 12
  195.0446 0.8 14
  195.08 6.7 118
  196.0515 10.4 183
  196.0897 1.6 28
  197.0594 10.6 187
  198.069 18.1 319
  199.0749 12.8 225
  201.0758 1 17
  205.0647 2.4 42
  206.0737 1.6 28
  207.0438 1 17
  207.0825 4.9 86
  208.0518 11.1 195
  208.0885 1.9 33
  208.1117 0.6 10
  209.0578 7.2 127
  209.0872 1.1 19
  210.0696 7.2 127
  210.0954 0.7 12
  211.0753 27.3 481
  212.0803 2.9 51
  213.0912 8.2 144
  217.0655 1.1 19
  218.074 1.3 22
  219.0803 1.2 21
  220.0626 0.6 10
  220.1052 0.8 14
  221.0543 1 17
  222.0644 0.6 10
  222.0851 0.6 10
  223.0381 0.8 14
  223.0766 10.3 181
  224.0462 2.9 51
  224.0833 2.2 38
  225.0559 6 105
  226.0627 3.6 63
  227.0963 0.9 15
  228.1039 0.7 12
  234.0677 1.7 30
  235.072 1.1 19
  236.081 1 17
  236.1078 0.9 15
  237.0533 5.4 95
  237.0912 1.1 19
  238.074 1.5 26
  238.1146 0.6 10
  239.0717 21.2 374
  239.1003 1.3 22
  240.0781 0.7 12
  240.0989 0.9 15
  241.0855 10.8 190
  248.1026 0.8 14
  252.0791 0.8 14
  253.0849 0.8 14
  254.1155 0.6 10
  265.096 0.7 12
  266.115 1.2 21
  268.0862 0.7 12
  282.1065 1 17
  283.1204 0.9 15
  298.1436 4.9 86
//