ACCESSION: MSBNK-BAFG-CSL2311095216
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-000i-2900000000-417776b12507808ab21e
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  51.0285 4.1 83
  60.0035 0.6 12
  62.0343 0.5 10
  65.0423 4.2 85
  73.0105 1 20
  74.0176 6.1 124
  75.0256 5 102
  76.0322 3.5 71
  77.0408 12.4 253
  78.0479 2.2 44
  85.008 1.1 22
  86.0161 3.4 69
  87.0239 5.7 116
  88.0317 4.3 87
  89.0397 18.6 379
  90.0462 0.8 16
  91.0552 1.2 24
  98.0156 2.8 57
  99.0236 2.6 53
  100.0305 1.9 38
  101.0387 3.5 71
  102.0464 5.9 120
  110.0143 0.7 14
  111.0219 0.7 14
  113.0378 14.9 304
  114.0324 1.2 24
  114.046 3 61
  114.0859 0.5 10
  115.0538 16.6 339
  116.0495 1.9 38
  117.061 0.6 12
  122.0163 0.9 18
  123.0215 0.7 14
  125.0372 2.2 44
  126.0458 12.5 255
  127.0539 7.7 157
  128.0482 0.6 12
  128.0616 3.7 75
  137.038 3.7 75
  138.0458 5.7 116
  139.0538 48.9 999
  140.0487 17.4 355
  141.0565 2.1 42
  142.066 0.8 16
  149.0373 1.4 28
  150.0456 8 163
  151.0537 13.4 273
  152.0613 17.4 355
  153.0565 4.3 87
  154.0658 1.7 34
  161.0381 0.7 14
  162.0457 2.5 51
  163.0528 14.3 292
  164.0535 8.1 165
  165.0641 5.2 106
  166.0647 8.9 181
  167.0714 2.2 44
  168.0789 1 20
  174.0437 0.9 18
  175.0516 0.8 16
  176.0607 2.1 42
  177.0566 1.3 26
  178.0637 2.4 49
  179.0735 0.7 14
  180.0817 1.5 30
  187.0529 0.7 14
  188.0511 1.2 24
  190.064 1.6 32
  191.0718 1 20
  192.0719 0.6 12
//