ACCESSION: MSBNK-BAFG-CSL2311095211
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-015i-0930000000-472ddcb204067db0594a
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  42.0414 1.9 23
  65.0425 1.2 14
  77.041 4 48
  78.048 0.9 10
  89.0405 4.1 50
  91.0559 2.4 29
  93.0596 1.2 14
  94.0656 2.3 28
  102.0467 1.5 18
  103.0548 1.6 19
  113.0401 1.2 14
  114.046 1.4 17
  115.0551 27.1 330
  116.0488 2.6 31
  117.0576 3.1 37
  118.0418 0.9 10
  118.0644 2.3 28
  126.0461 1.7 20
  127.0544 5.9 71
  128.0621 10.6 129
  129.0701 2.8 34
  130.065 3 36
  131.0496 2 24
  131.0722 2.8 34
  139.0544 30 365
  140.0607 11.6 141
  141.0697 15.8 192
  142.0652 2.3 28
  143.072 1.5 18
  144.0802 2.5 30
  150.0472 2.6 31
  151.0543 9.7 118
  152.0618 32 390
  153.0696 16.4 200
  154.0655 9.4 114
  155.0503 2 24
  155.0746 3.1 37
  155.0864 1.5 18
  156.0795 2.3 28
  163.054 4.1 50
  164.0623 4.9 59
  165.0701 37.5 457
  166.0657 40 487
  167.0735 57.6 702
  168.0622 2.6 31
  168.0801 15.9 193
  169.065 3.2 39
  169.0864 3.4 41
  170.0602 0.9 10
  170.0976 1.2 14
  175.0544 1 12
  176.0616 7.3 89
  177.0665 5 60
  178.0744 9.2 112
  179.0515 1.2 14
  179.0735 5.5 67
  180.0551 0.9 10
  180.0808 25 304
  181.0887 63.6 775
  182.062 2.8 34
  182.0964 24.3 296
  183.0688 2.6 31
  184.052 0.9 10
  184.076 1.9 23
  189.0705 2 24
  190.0653 3.1 37
  191.0724 10.4 126
  192.0592 1.4 17
  192.0801 7.6 92
  193.0652 1.6 19
  193.0889 3.5 42
  194.0603 10.5 128
  194.0957 5.1 62
  195.0683 21.4 261
  195.1046 1.4 17
  196.0524 1.3 15
  196.0734 3.6 43
  196.1118 1.4 17
  197.0633 4.2 51
  197.0845 2.3 28
  202.0685 1.3 15
  203.0726 5.3 64
  204.0807 3.2 39
  205.0654 3.1 37
  205.0895 2.5 30
  206.0597 2.2 26
  206.0972 2.6 31
  207.0683 4.2 51
  208.0755 8.9 108
  209.0626 1.7 20
  209.0832 10.2 124
  210.091 36.5 445
  211.068 2.8 34
  212.1055 1.1 13
  216.0824 0.9 10
  217.0872 1.4 17
  218.0956 3.1 37
  219.0714 2.1 25
  220.0755 4.6 56
  221.0563 2 24
  221.0835 2.7 32
  222.0551 6.5 79
  222.0893 2 24
  223.0649 5.6 68
  223.0992 1.8 21
  224.0717 1.2 14
  224.1069 2 24
  234.0926 1.9 23
  236.0712 6.5 79
  237.0797 2.5 30
  238.0869 81.9 999
  239.0949 2 24
  248.0722 1.6 19
  250.0863 1 12
  252.1067 1.9 23
//