ACCESSION: MSBNK-Athens_Univ-AU217808
RECORD_TITLE: Dihydrocodeine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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$LINK: PUBCHEM CID:5284543
CH$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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.595 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 302.1791
MS$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$SPLASH: splash10-0udi-0019000000-4ab8367184094ffac385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.0816 C14H11O+ 1 195.0804 5.87
  199.0767 C13H11O2+ 1 199.0754 6.62
  201.0923 C13H13O2+ 1 201.091 6.58
  213.0924 C14H13O2+ 1 213.091 6.46
  217.1239 C14H17O2+ 1 217.1223 7.3
  227.1082 C15H15O2+ 1 227.1067 6.72
  243.1029 C15H15O3+ 2 243.1016 5.31
  245.1193 C18H15N+ 2 245.1199 -2.5
  246.1226 C17[13]CH15N+ 1 246.1238 -4.9
  302.1803 C18H24NO3+ 1 302.1751 17.41
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  195.0816 15216 6
  199.0767 43180 17
  201.0923 47736 18
  213.0924 15800 6
  217.1239 13260 5
  227.1082 47160 18
  243.1029 25880 10
  245.1193 135400 53
  246.1226 18320 7
  302.1803 2512316 999
//