ACCESSION: MSBNK-BAFG-CSL2311108778
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-01p5-0690000000-54994b7037bc627ffe8d
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  44.0611 2.1 26
  55.0272 2.7 34
  58.0742 19.7 250
  91.0588 1.1 13
  115.0555 1.1 13
  127.0562 1.4 17
  128.0652 2.1 26
  129.0699 2.2 27
  137.0595 3.8 48
  139.0536 1.4 17
  140.0639 1.8 22
  141.0692 4.8 61
  142.0781 1 12
  144.0554 3.4 43
  148.0754 1.4 17
  151.0538 1.4 17
  152.0617 6.2 78
  153.0697 34.6 440
  154.0785 2.8 35
  155.054 1.4 17
  155.0855 6.9 87
  156.0575 1.3 16
  157.0655 1 12
  159.0827 1.7 21
  161.0589 1.2 15
  165.0692 19.7 250
  166.0773 1.3 16
  167.0869 2.7 34
  168.057 9.8 124
  169.0656 3.1 39
  170.0728 5.4 68
  171.0804 11.6 147
  175.0768 1.3 16
  177.0687 1.6 20
  178.0755 2.9 36
  179.0859 7.4 94
  180.0572 3.1 39
  180.0909 0.9 11
  181.0645 51.6 656
  182.0726 4.2 53
  183.0425 3.6 45
  183.0791 14 178
  184.0507 1.3 16
  185.0609 6 76
  185.0965 7.1 90
  186.0685 2.8 35
  187.0754 2.7 34
  189.0688 3.6 45
  190.0782 1.3 16
  191.0851 1.2 15
  193.0644 4.2 53
  194.0735 1.3 16
  195.08 11.3 143
  196.0496 8.6 109
  196.0876 2.4 30
  197.0598 5.8 73
  197.0878 0.8 10
  198.0669 17.5 222
  199.0751 26.8 341
  205.0637 2.2 27
  206.0721 2.1 26
  207.0798 11 139
  208.0524 10.6 134
  208.0898 2.8 35
  209.0597 11.4 145
  209.0961 2 25
  210.0663 11.3 143
  211.074 42.1 535
  211.1106 1.1 13
  212.084 4 50
  213.0898 23.1 293
  217.0654 1.8 22
  218.0696 1.9 24
  219.0803 1.6 20
  221.0623 2.3 29
  221.0991 1 12
  222.071 1.3 16
  223.0736 24.4 310
  224.048 2.4 30
  224.0813 3.5 44
  225.0526 7.7 97
  225.0877 1.2 15
  226.0612 5 63
  227.0747 0.8 10
  227.0993 1.3 16
  228.1052 1.2 15
  234.0657 2.5 31
  234.0894 0.8 10
  235.0725 2.8 35
  236.0821 1.3 16
  237.0538 8.9 113
  237.0905 3.8 48
  238.0609 0.9 11
  238.1173 1.3 16
  239.0694 55.3 703
  240.0795 3.6 45
  241.0845 67.5 859
  248.1062 1.1 13
  252.0774 3.3 41
  253.0871 1.7 21
  254.1111 2.9 36
  255.0965 1.9 24
  265.1058 1.5 19
  266.1165 2.5 31
  267.1054 3.4 43
  268.0991 1.5 19
  282.1061 2.3 29
  283.1191 2.9 36
  298.1432 78.5 999
//