ACCESSION: MSBNK-BAFG-CSL2311095218
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014i-0900000000-2cb2dd9fa85ca6098b98
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  42.0422 1.3 20
  51.0273 0.8 12
  65.0426 1.9 29
  74.0188 0.9 13
  75.0244 1.1 17
  76.0336 0.7 10
  77.0415 7.2 111
  78.0354 0.8 12
  78.0477 1.5 23
  88.033 1.1 17
  89.0407 8.4 130
  90.0473 0.8 12
  91.0554 2 31
  92.0515 1.2 18
  93.0582 0.8 12
  94.0653 0.7 10
  101.04 1.6 24
  102.046 4 62
  103.0543 1.5 23
  113.0384 4.2 65
  114.0459 3.5 54
  115.0548 35.4 549
  116.0504 3.5 54
  117.0579 2.4 37
  118.066 1.5 23
  125.0389 1.5 23
  126.0471 5.8 90
  127.0545 15.2 236
  128.0619 12.5 194
  129.0686 1.4 21
  130.0651 2.5 38
  131.0726 2.2 34
  138.0469 1.9 29
  139.055 58.8 913
  140.0565 22.1 343
  141.0684 7.2 111
  142.0645 3.2 49
  143.0727 1.5 23
  149.0391 0.8 12
  150.0469 6.5 100
  151.0545 17 264
  152.0622 40.9 635
  153.0664 18.4 285
  154.0657 11 170
  155.0489 2.3 35
  155.074 2.2 34
  156.0801 1.6 24
  162.0477 1 15
  163.054 9.2 142
  164.0618 10.1 156
  165.0701 21.8 338
  166.0655 64.3 999
  167.0736 33 512
  168.0577 2.3 35
  168.0804 9.7 150
  169.0634 0.7 10
  169.0866 0.8 12
  170.0617 0.7 10
  175.0552 1.4 21
  176.0626 6.2 96
  177.0606 3.2 49
  178.0669 8.3 128
  179.0725 4.7 73
  180.0541 0.8 12
  180.0812 24.1 374
  181.0609 0.8 12
  181.089 20.9 324
  182.0621 2.7 41
  182.0956 3.5 54
  189.0692 2 31
  190.0654 5.3 82
  191.0738 5.8 90
  192.0792 3.3 51
  193.0885 1.7 26
  194.0589 4.7 73
  194.095 1.5 23
  195.0687 6 93
  196.0748 0.8 12
  197.0821 0.7 10
  202.0646 1.3 20
  203.0718 3.3 51
  204.0801 1.9 29
  205.0846 1.1 17
  206.0602 1.5 23
  207.0682 1.3 20
  208.0742 3.1 48
  209.083 2.3 35
  210.0916 3.9 60
  219.0682 1.1 17
  220.0775 1.7 26
  221.0841 0.7 10
  222.0543 2.4 37
  236.0727 1.7 26
  238.0876 4 62
//