ACCESSION: MSBNK-BAFG-CSL2311095215
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fri-1900000000-5d6f3afca75702002f7f
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  42.0434 1.2 21
  51.0278 3.1 54
  65.0412 4.8 84
  74.0183 3.5 61
  75.0248 4.6 80
  76.0334 2.8 49
  77.0413 12 210
  78.0357 0.7 12
  78.0483 1.7 29
  85.0094 0.9 15
  86.0154 2 35
  87.0247 3.4 59
  88.0314 2.4 42
  89.0405 15.6 273
  90.0496 0.7 12
  91.0565 1.2 21
  92.0498 0.7 12
  93.0593 0.6 10
  98.0165 1.9 33
  99.0231 1.3 22
  100.0317 0.8 14
  101.0398 2.1 36
  102.0469 5.5 96
  103.0549 0.9 15
  110.0159 0.7 12
  113.0384 12.3 215
  114.033 0.8 14
  114.046 3.1 54
  114.0595 0.6 10
  115.0543 21.5 376
  116.0492 1.7 29
  117.0589 0.9 15
  125.0388 2.5 43
  126.0461 12.5 219
  127.0543 10.7 187
  128.0624 6.3 110
  129.0539 0.8 14
  130.0652 0.8 14
  137.0388 2.7 47
  138.0459 3.4 59
  139.0548 57 999
  140.0502 19.8 347
  141.06 2.5 43
  142.0655 1.4 24
  149.0401 1.4 24
  150.0466 11.7 205
  151.0542 15.2 266
  152.0619 24.9 436
  153.06 5.8 101
  154.0638 5 87
  155.0662 0.6 10
  161.0397 0.8 14
  162.0456 2 35
  163.0542 12.8 224
  164.0586 8.6 150
  165.069 5.4 94
  166.0652 17.6 308
  167.0721 4.4 77
  168.08 1.3 22
  174.0445 0.7 12
  175.054 1.1 19
  176.0489 0.6 10
  176.062 3.3 57
  177.0594 1.8 31
  178.0638 3.7 64
  179.0733 1 17
  180.0813 3.7 64
  181.089 1 17
  188.0496 0.6 10
  189.0611 1.3 22
  190.0653 2.5 43
  191.0733 1.7 29
//