ACCESSION: MSBNK-BAFG-CSL2311095212
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000i-0980000000-f3c74c4316b5026c7443
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  77.0402 2.4 10
  94.0657 2.7 11
  115.0542 14.9 63
  116.0486 2.5 10
  127.054 5.8 24
  128.0617 7 29
  129.0698 2.5 10
  131.0719 3.3 14
  139.0541 18.9 80
  140.0604 8 34
  141.0691 13.9 59
  144.0802 2.6 11
  151.0529 7.1 30
  152.062 24.8 105
  153.0689 12.6 53
  154.0658 7 29
  155.0479 3.3 14
  155.0786 5.4 23
  164.0603 2.6 11
  165.0697 33.3 141
  166.0654 20.3 86
  167.0727 41.9 178
  168.0563 2.7 11
  168.0805 16.9 72
  169.0642 5.1 21
  169.0873 4.4 18
  176.0615 6.7 28
  177.0688 3.3 14
  178.0759 9.4 40
  179.0744 5.4 23
  180.08 17 72
  181.088 54.9 233
  182.0955 38.4 163
  183.0752 3.2 13
  184.0506 2.6 11
  184.0756 2.4 10
  191.0728 7.5 31
  192.0804 9.2 39
  193.0648 2.4 10
  193.0874 4.5 19
  194.0944 9.2 39
  195.0677 19.8 84
  196.0749 5.9 25
  196.1115 2.9 12
  197.0587 3.1 13
  197.0827 4.4 18
  203.0719 4.9 20
  204.0814 2.6 11
  205.0648 4.5 19
  205.086 2.4 10
  206.0593 2.5 10
  206.0965 5 21
  207.0674 5.3 22
  208.0749 11.3 48
  209.0823 11.1 47
  210.091 60.2 256
  211.0722 6 25
  212.1064 3.7 15
  218.0959 9.6 40
  219.0667 2.9 12
  220.0748 7.4 31
  221.0603 3.3 14
  221.0838 5.2 22
  222.0553 4.2 17
  222.0903 4.6 19
  223.0623 7.2 30
  223.0972 2.5 10
  224.1065 8.5 36
  234.0902 4.5 19
  236.0693 9.2 39
  237.0774 5.3 22
  238.086 234.4 999
  239.094 22.1 94
  248.0699 3 12
  250.0852 2.9 12
  252.1007 6.6 28
  280.0955 3 12
//