ACCESSION: MSBNK-BAFG-CSL2311095226
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fri-1900000000-a84e9c81d4e13afeb31d
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  51.0286 2.2 28
  65.0421 2.8 36
  74.0179 2.4 30
  75.0255 3.7 47
  76.0337 2.5 32
  77.0407 13 167
  78.0494 1.8 23
  87.0242 3 38
  88.0314 3.1 39
  89.0397 14.9 191
  90.0464 1.4 18
  91.0548 2.3 29
  98.0158 1.6 20
  99.023 1.3 16
  101.0379 3.8 48
  102.0458 5.9 75
  103.0546 1.1 14
  113.0387 11.3 145
  114.045 5.7 73
  115.0539 29.6 380
  116.0491 2.4 30
  117.0566 1.4 18
  125.0391 2.1 27
  126.0461 10.1 129
  127.0539 16.4 210
  128.061 9.2 118
  129.0571 0.9 11
  130.0643 1.2 15
  137.0378 2.1 27
  138.0453 4.3 55
  139.0542 77.7 999
  140.0497 22.8 293
  141.0585 4.9 63
  142.0644 1.5 19
  149.0387 1.9 24
  150.0458 12.5 160
  151.0537 18.1 232
  152.0615 36 462
  153.0604 9.7 124
  154.0647 6.7 86
  155.0731 1 12
  162.0458 1.9 24
  163.0536 15.2 195
  164.0581 10.9 140
  165.0686 11.3 145
  166.0648 35.3 453
  167.0719 9.7 124
  168.0595 1 12
  168.0797 4.7 60
  175.0531 1.4 18
  176.0613 5.1 65
  177.0587 2.4 30
  178.0651 6 77
  179.0729 2.3 29
  180.08 9 115
  181.065 1.1 14
  181.0878 2.5 32
  188.0519 0.8 10
  189.0605 1.8 23
  190.0633 4.5 57
  191.0715 4.2 54
  192.0776 0.9 11
  193.0564 1 12
  195.0654 0.8 10
  204.0802 0.8 10
//