ACCESSION: MSBNK-BAFG-CSL2311095222
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: 14-Hydroxycodeinone
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.1314
CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O
CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1
CH$LINK: CAS 508-54-3
CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-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 5.367 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
MS$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$SPLASH: splash10-0f79-0190000000-45d0e1cf5f5c81201b50
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  94.0665 3.3 26
  122.0585 2 15
  128.0604 1.3 10
  131.0732 2 15
  139.0536 3.1 24
  141.0689 1.5 11
  144.0543 1.5 11
  152.062 2.5 19
  153.0683 2.2 17
  155.0491 1.8 14
  159.0693 5.6 44
  165.0695 6 47
  166.0752 2.4 18
  167.0482 5.9 46
  167.0787 4.8 37
  168.0563 2.6 20
  168.08 2.5 19
  169.0627 1.5 11
  177.0694 2.1 16
  178.0785 2.1 16
  179.0859 3.1 24
  180.0812 1.4 11
  181.0629 2.4 18
  181.0875 4.3 34
  182.0958 6.6 52
  183.0796 2.2 17
  187.0755 1.4 11
  193.0869 1.7 13
  194.0718 3.4 26
  194.0951 4 31
  195.0426 8.6 68
  195.0792 6.5 51
  196.0521 5 39
  196.0811 3.3 26
  196.1107 1.9 15
  197.0586 3.7 29
  197.0858 2 15
  199.0746 1.8 14
  205.0639 3.7 29
  206.0718 1.5 11
  207.0777 3.5 27
  208.0784 2.4 18
  208.1105 2 15
  209.0897 3.6 28
  210.0907 16 126
  211.0749 4.5 35
  211.099 4.5 35
  212.0822 4.3 34
  212.1064 3.2 25
  218.0957 7.2 56
  220.0739 3.1 24
  221.0586 1.8 14
  221.0841 4.4 34
  222.0663 6 47
  222.0911 3.7 29
  223.0735 2.4 18
  223.0984 9.6 75
  224.0776 2.3 18
  224.1061 6.4 50
  225.0908 3.1 24
  225.1129 2.5 19
  226.085 2.3 18
  227.071 8.4 66
  227.1058 5.5 43
  234.0906 3.1 24
  235.0972 1.9 15
  236.0706 1.4 11
  236.106 7.1 56
  237.0852 6.6 52
  237.1139 4.8 37
  238.0858 71.9 568
  239.0936 126.3 999
  240.08 3.3 26
  240.1009 1.4 11
  241.108 3.6 28
  246.091 2.5 19
  247.0988 2.5 19
  248.0713 1.5 11
  249.0782 1.6 12
  252.1015 19.9 157
  253.1087 12.2 96
  254.1174 124.9 987
  255.1012 10.3 81
  263.0933 2 15
  264.1016 36.7 290
  265.0859 2.8 22
  265.1083 4.8 37
  266.0804 17.6 139
  268.1328 16.1 127
  278.1175 3.5 27
  280.0955 9.6 75
  281.1044 40.1 317
  296.1281 83.2 658
  314.1394 18.5 146
//