ACCESSION: MSBNK-Athens_Univ-AU217802
RECORD_TITLE: Dihydrocodeine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2178

CH$NAME: Dihydrocodeine
CH$NAME: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₃
CH$EXACT_MASS: 301.1677936
CH$SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)OC
CH$IUPAC: InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
CH$LINK: CAS 125-28-0
CH$LINK: KEGG D07831
CH$LINK: PUBCHEM CID:5284543
CH$LINK: INCHIKEY RBOXVHNMENFORY-DNJOTXNNSA-N
CH$LINK: CHEMSPIDER 4447600
CH$LINK: COMPTOX DTXSID5022936

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.498 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 302.1772
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0udi-0009000000-215351ab6e3d6923cb7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  199.0761 C13H11O2+ 1 199.0754 3.98
  201.0915 C13H13O2+ 1 201.091 2.63
  227.1076 C15H15O2+ 1 227.1067 4.01
  245.1184 C15H17O3+ 2 245.1172 4.91
  302.1778 C18H24NO3+ 1 302.1751 8.93
  303.1804 C17[13]CH24NO3+ 1 303.179 4.83
  304.1823 C16[13]C2H24NO3+ 1 304.1823 0.04
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  199.0761 22500 9
  201.0915 22744 9
  227.1076 23052 9
  245.1184 63072 25
  302.1778 2426892 999
  303.1804 541344 222
  304.1823 42536 17
//