ACCESSION: MSBNK-BAFG-CSL2311095220
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.367 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$SPLASH: splash10-000i-0190000000-a80f0bf12995b6560b40
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  94.0659 4.4 15
  131.0721 3.1 11
  139.0539 6.9 24
  141.0696 3.6 12
  152.0617 6.1 21
  153.0695 5.3 19
  155.0492 3.6 12
  159.0738 4.3 15
  165.0702 12.2 43
  166.0769 5.1 18
  167.0494 8.5 30
  167.0779 8.9 31
  168.0571 5 17
  168.0788 5.1 18
  169.0646 3.1 11
  177.0698 4 14
  178.0779 4.8 17
  179.0842 4.5 16
  180.0807 2.8 10
  181.0669 4.7 16
  181.0881 9.3 33
  182.0961 18.1 65
  183.0796 4.2 15
  184.0516 3.1 11
  192.0812 3.4 12
  193.0657 3.3 11
  193.0891 3.1 11
  194.0749 4.2 15
  194.0961 8.4 30
  195.0796 9.5 34
  196.0818 6.6 23
  196.1121 4.3 15
  197.059 7 25
  197.0847 3.3 11
  205.0647 6 21
  206.0708 3 10
  206.0957 3.7 13
  207.0759 4.6 16
  208.0758 6.2 22
  208.1108 3.1 11
  209.086 4.7 16
  210.0917 36.9 132
  211.0785 4.3 15
  211.099 6.8 24
  212.0818 6.9 24
  212.1066 6.6 23
  218.0967 16.8 60
  220.0762 5.7 20
  221.0609 4.3 15
  221.0837 6.4 23
  222.0682 4.7 16
  222.0903 6 21
  223.0991 14.1 50
  224.1062 16.6 59
  225.0573 4 14
  226.0859 4 14
  227.1054 3.5 12
  234.0906 7.5 26
  236.0749 3.1 11
  236.1069 6.9 24
  237.0806 9 32
  238.0869 202.1 726
  239.0941 277.9 999
  240.0781 3 10
  246.0912 6.2 22
  247.099 2.8 10
  249.0785 3.1 11
  252.1023 32.7 117
  253.11 15.4 55
  254.1183 67.3 241
  263.0951 2.9 10
  264.1019 28.9 103
  265.0771 3.6 12
  265.1125 3.6 12
  266.081 17.8 63
  268.1343 2.9 10
  280.0967 28.7 103
  281.1055 13.6 48
  296.1263 2.8 10
//