ACCESSION: MSBNK-BAFG-CSL2311095214
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-0910000000-010711c1987b3b1b6881
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  65.0425 1.2 19
  75.024 0.7 11
  77.0406 5.8 94
  78.0494 1 16
  89.0401 7 114
  90.047 0.9 14
  91.0539 3.7 60
  92.0508 1 16
  93.0562 1 16
  94.0656 1.6 26
  101.0375 1.6 26
  102.0457 2.7 44
  103.0545 2 32
  113.0379 3.1 50
  114.046 3 49
  115.0542 39.4 644
  116.0482 4.2 68
  117.0568 2.6 42
  118.0402 0.8 13
  118.0637 1.7 27
  125.0389 1.3 21
  126.0457 5.3 86
  127.0541 13.8 225
  128.0619 11.1 181
  129.0556 0.6 9
  129.068 1.9 31
  130.0641 2.1 34
  131.048 1.3 21
  131.0735 2.9 47
  138.0465 1.3 21
  139.0542 50.3 822
  140.0607 17.9 292
  141.0686 15.1 246
  142.0637 2.8 45
  143.0464 0.6 9
  143.0725 1.4 22
  144.082 1.4 22
  150.0452 4.8 78
  151.0537 14.5 237
  152.0618 42.7 698
  153.0679 18.2 297
  154.0649 12.4 202
  155.0492 4 65
  155.0738 4 65
  156.0795 2.1 34
  163.0545 7.4 120
  164.0616 10.8 176
  165.069 32.3 528
  166.0649 61.1 999
  167.0726 56.5 923
  168.0592 3 49
  168.0806 12.4 202
  169.0626 2.9 47
  169.0883 1.9 31
  170.0623 1.1 17
  175.0534 0.6 9
  176.0614 9.5 155
  177.0662 2.3 37
  178.069 9 147
  179.0502 1.3 21
  179.073 6.1 99
  180.0802 30.6 500
  181.0879 47.4 775
  181.1225 0.6 9
  182.0605 1.2 19
  182.0954 11.3 184
  183.0688 1.1 17
  184.0485 0.8 13
  184.0771 0.9 14
  187.0527 0.7 11
  189.0704 1.8 29
  190.0639 5.4 88
  191.0714 9.7 158
  192.0559 0.9 14
  192.0806 6.3 103
  193.0651 1.2 19
  193.0885 2.6 42
  194.0586 8.1 132
  194.0962 3.1 50
  195.0674 16.4 268
  195.1019 0.9 14
  196.0757 1.9 31
  196.1079 1 16
  197.0821 1.3 21
  202.0632 1.3 21
  203.0714 4.5 73
  204.0803 2.8 45
  205.0656 1.8 29
  205.0875 2 32
  206.0589 2.6 42
  206.0949 1.6 26
  207.068 2.2 35
  207.1062 0.6 9
  208.0749 8.3 135
  209.0592 0.8 13
  209.0827 4.8 78
  210.0909 15.3 250
  211.0663 0.8 13
  216.0812 1.2 19
  217.0844 0.9 14
  218.0967 0.9 14
  219.0663 1.3 21
  220.0745 3.3 53
  221.0863 0.9 14
  222.054 4.9 80
  222.0912 0.9 14
  223.0597 2.9 47
  224.0687 0.7 11
  236.0712 4.1 67
  237.0744 1.1 17
  238.0859 23.7 387
  248.0703 0.8 13
  250.0835 0.8 13
//