ACCESSION: MSBNK-BAFG-CSL2311095221
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014r-0900000000-08d7975aa389df662c94
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  51.0277 1.5 17
  65.0427 2.9 33
  74.0173 1.6 18
  75.025 1.9 22
  76.0328 1.5 17
  77.0413 10.3 119
  78.049 2.1 24
  86.0179 0.9 10
  87.024 1.4 16
  88.033 2.1 24
  89.0402 14 163
  90.0488 1.2 13
  91.0558 2.6 30
  93.0587 0.9 10
  99.0235 1.1 12
  101.0391 2.4 27
  102.0471 5.7 66
  103.0549 1.9 22
  113.0385 8.4 97
  114.0468 5.4 62
  115.0549 41.1 478
  116.0488 4.1 47
  117.0579 2.1 24
  118.0681 0.9 10
  125.0391 1.9 22
  126.047 8 93
  127.0543 17.6 204
  128.0622 10.8 125
  130.0664 1.3 15
  131.0732 0.9 10
  137.0387 1.4 16
  138.0482 3.1 36
  139.0549 85.8 999
  140.0529 28.1 327
  141.0635 6.1 71
  142.065 2.3 26
  150.0454 6 69
  151.0546 21.5 250
  152.0623 43.4 505
  153.0633 9.6 111
  154.0647 11 128
  155.0731 1.2 13
  162.0482 1.1 12
  163.0543 14 163
  164.0613 11.5 133
  165.0692 20.9 243
  166.0654 56.4 656
  167.048 1.1 12
  167.0727 22 256
  168.059 1.7 19
  168.0804 7.8 90
  175.0547 1.6 18
  176.0612 7.4 86
  177.061 3.1 36
  178.0656 8.1 94
  179.0737 3 34
  180.0819 15.8 183
  181.0656 1.9 22
  181.0879 8.7 101
  182.0584 1.5 17
  189.0698 1.6 18
  190.0644 5.7 66
  191.0734 4.6 53
  192.0826 1.6 18
  194.0608 3.7 43
  194.0964 1.3 15
  195.069 2.9 33
  202.0668 1.2 13
  203.073 1.7 19
  204.0839 1.5 17
  206.0606 1.2 13
  208.0747 1.4 16
  210.0918 1.2 13
  222.054 1 11
//