ACCESSION: MSBNK-BAFG-CSL2311108780
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0uxr-0910000000-4e640ae7531f9aa36fa2
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  44.0621 1.5 29
  55.0272 1 19
  58.0741 5.2 101
  77.0437 1.1 21
  91.0574 1.5 29
  94.0693 1 19
  102.0507 0.7 13
  103.056 1.2 23
  114.0498 1.1 21
  115.0549 10 194
  116.0633 1.8 34
  126.047 0.6 11
  127.0544 7.4 143
  128.0631 14 272
  129.0717 4.1 79
  131.0492 1.8 34
  137.0613 1.3 25
  139.0548 19.8 384
  140.063 24.3 472
  141.0703 16.2 314
  142.0784 3.4 66
  143.0483 1.2 23
  144.0575 3.2 62
  145.0637 1.2 23
  146.064 0.7 13
  148.0745 0.6 11
  150.0491 0.7 13
  151.0535 7.5 145
  152.0623 51.4 999
  153.0702 44.3 861
  154.0775 5.9 114
  155.049 5.8 112
  155.086 6.3 122
  156.0582 2.9 56
  157.0661 1.6 31
  158.0757 0.9 17
  159.0764 0.6 11
  160.077 0.6 11
  161.0574 0.7 13
  163.0539 0.6 11
  164.0628 3.5 68
  165.0699 33.9 658
  166.0789 2.4 46
  167.0464 1.5 29
  167.0836 3.3 64
  168.0571 38.9 756
  169.0649 11.7 227
  170.0376 2.8 54
  170.0727 5 97
  171.0459 1.9 36
  171.0807 5.2 101
  172.0723 0.5 9
  176.0625 1.8 34
  177.0701 2.4 46
  178.0767 9.6 186
  179.0452 0.7 13
  179.0868 4.1 79
  180.0575 7 136
  180.0871 0.8 15
  181.064 20.9 406
  182.0723 5.9 114
  183.0449 17.8 345
  183.0811 7.7 149
  184.0512 2.3 44
  184.0785 0.6 11
  185.0599 5.4 104
  185.0989 1.4 27
  186.0673 0.6 11
  189.0698 5 97
  190.077 0.9 17
  191.0821 0.8 15
  192.0576 0.7 13
  193.0649 2.4 46
  194.0753 2.2 42
  195.0388 1.1 21
  195.0811 3.4 66
  196.0526 12.4 241
  197.0585 7.7 149
  198.0666 8.6 167
  199.0741 3.4 66
  201.0746 0.9 17
  205.0645 2.8 54
  206.0633 0.7 13
  206.0749 0.8 15
  207.0367 0.9 17
  207.0818 3 58
  208.049 6.8 132
  208.0912 0.7 13
  209.06 6 116
  210.0681 2.6 50
  211.0394 0.6 11
  211.0745 10.8 209
  212.0845 0.9 17
  213.0829 0.9 17
  213.0954 0.6 11
  217.0683 0.7 13
  218.0743 0.7 13
  220.1092 1 19
  221.0612 1.6 31
  223.0425 1.9 36
  223.0749 3.2 62
  224.0458 2.1 40
  225.054 2.4 46
  226.0619 1.4 27
  226.082 0.8 15
  234.0715 0.8 15
  237.0528 2.9 56
  238.0819 0.9 17
  239.0709 3.6 69
  241.0834 1.4 27
  254.1094 0.6 11
  266.0883 0.6 11
  266.1205 0.6 11
//