ACCESSION: MSBNK-BAFG-CSL2311095223
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0gw0-3900000000-95be987a1d408d63919b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  60.0057 0.5 17
  62.039 0.4 13
  65.0427 2.7 93
  73.0122 0.6 20
  74.0183 8.1 279
  75.026 5.9 203
  76.0333 4.2 145
  77.0415 9.1 314
  78.0371 0.5 17
  78.0487 1.7 58
  85.009 1.4 48
  86.0169 4.3 148
  87.0244 7.3 252
  88.0323 2.6 89
  89.0401 15.2 525
  90.0467 0.5 17
  91.0574 0.9 31
  98.0162 4.3 148
  99.0236 2.8 96
  100.0323 1.3 44
  101.0385 2.6 89
  102.0463 4.2 145
  103.0551 0.4 13
  110.0152 1.5 51
  111.0232 1.1 38
  113.0387 13.3 459
  114.0351 1.4 48
  114.0459 2.2 76
  114.0841 0.5 17
  115.0545 9.6 331
  116.0506 1 34
  122.0155 0.7 24
  123.0211 0.5 17
  125.0388 2 69
  126.0464 11.8 407
  127.0404 0.8 27
  127.0541 4.8 165
  128.0612 2.9 100
  130.0649 0.5 17
  137.039 3.6 124
  138.0466 3.6 124
  139.0543 28.9 999
  140.0497 8.1 279
  141.0553 0.5 17
  149.0364 1.2 41
  150.0466 10.9 376
  151.0535 9.4 324
  152.0617 11 380
  153.0582 3.4 117
  154.0664 1.3 44
  161.0376 1.1 38
  162.0448 2.8 96
  163.0542 11.5 397
  164.0502 5.7 197
  165.0647 1.8 62
  166.0648 4 138
  167.0747 1.1 38
  174.0474 0.9 31
  175.04 0.6 20
  176.0602 0.9 31
  177.0567 1.2 41
  178.0666 1.4 48
  179.0725 0.4 13
  188.0513 0.6 20
  190.0657 1 34
//