ACCESSION: MSBNK-BAFG-CSL2311095213
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5.367 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$SPLASH: splash10-000i-0390000000-6a20515c43fac2069bd9
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  115.054 7.5 21
  128.0618 4.7 13
  139.0539 11.3 32
  141.0695 8.6 24
  144.0553 3.6 10
  151.0546 3.9 11
  152.0622 15 43
  153.0691 9.3 26
  154.0707 5.4 15
  155.0489 3.7 10
  155.0795 4.5 12
  165.0702 24.9 71
  166.0726 5.2 14
  167.0733 24.1 69
  168.0581 6.1 17
  168.0803 12.4 35
  169.0642 5.4 15
  176.0622 3.9 11
  178.0767 9.3 26
  179.0808 4 11
  180.0805 8.8 25
  181.0694 4.1 11
  181.0881 27.1 77
  182.0968 36.8 105
  183.0772 4.6 13
  191.0732 5.2 14
  192.0802 5.6 16
  193.0655 3.5 10
  193.0887 4.9 14
  194.0964 10.9 31
  195.073 13.8 39
  196.1116 5.1 14
  197.0598 7.1 20
  205.0646 6.1 17
  206.0965 4.8 13
  207.0709 4.8 13
  208.0762 9.4 26
  209.0833 8.7 24
  210.0918 67.1 192
  211.0738 8.7 24
  211.0987 3.9 11
  212.1069 6.3 18
  218.0966 17.7 50
  220.0758 6.9 19
  221.061 3.8 10
  221.0825 5.6 16
  222.0594 4.3 12
  222.0903 5.8 16
  223.0661 6.4 18
  223.0986 5.8 16
  224.1065 16.1 46
  226.0858 3.6 10
  234.0914 6.6 18
  236.0695 4.1 11
  237.0779 9.9 28
  238.0867 348.2 999
  239.094 111.2 319
  246.0908 3.7 10
  249.0778 4.2 12
  252.1015 22.4 64
  254.1169 7.8 22
  264.1011 8.8 25
  266.0824 6.6 18
  280.0971 13 37
//