ACCESSION: MSBNK-BAFG-CSL2311095224
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0f79-0090000000-73ee1c06bed32c2ac200
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  94.066 5 14
  122.0599 4.2 11
  159.0727 9.3 26
  165.0697 5.2 14
  167.0484 13.7 39
  167.0847 5 14
  179.0846 5.5 15
  182.0956 4.4 12
  194.0723 5.5 15
  195.0435 18.3 52
  195.0801 8.6 24
  196.0512 7.4 21
  196.087 4.2 11
  199.0751 4.5 12
  205.0647 5.8 16
  207.0806 3.8 10
  208.0809 4.8 13
  208.1119 3.5 9
  209.0936 5 14
  210.0915 13.7 39
  211.0757 7.6 21
  211.1013 7.1 20
  212.0826 5 14
  218.0958 9.3 26
  221.0834 5.1 14
  222.0689 4.7 13
  222.09 3.6 10
  223.0984 18 51
  224.1065 11 31
  225.093 3.7 10
  225.1146 6.5 18
  227.0706 4.5 12
  227.106 11.8 33
  234.0898 4.2 11
  235.0988 3.9 11
  236.1068 11.6 33
  237.0898 7.1 20
  237.1135 8 22
  238.0865 79.1 225
  239.0943 332.8 950
  240.0779 14.4 41
  240.1013 4.2 11
  241.1095 7.3 20
  246.093 4 11
  247.1008 5.3 15
  250.0614 4.6 13
  252.1018 32.3 92
  253.1095 39.5 112
  254.1178 349.9 999
  255.1004 19.3 55
  263.0931 5.5 15
  264.102 84 239
  265.1106 11.7 33
  266.0814 36 102
  268.1332 25.9 73
  278.1169 5.1 14
  280.0979 28.4 81
  281.1051 85.7 244
  296.1281 76.8 219
  314.1393 3.6 10
//