ACCESSION: MSBNK-Athens_Univ-AU217803
RECORD_TITLE: Dihydrocodeine; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 3.504 min
AC$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 302.1773
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$SPLASH: splash10-0udi-0239000000-d9a28afb4f2a26a792fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0599 C8H9O2+ 1 137.0597 1.31
161.0599 C10H9O2+ 1 161.0597 1.2
167.086 C13H11+ 1 167.0855 2.99
171.0806 C12H11O+ 1 171.0804 0.93
173.0966 C12H13O+ 1 173.0961 2.69
175.0752 C11H11O2+ 1 175.0754 -0.92
183.0809 C13H11O+ 1 183.0804 2.34
185.0964 C13H13O+ 1 185.0961 1.62
187.0754 C12H11O2+ 1 187.0754 0.47
189.0914 C12H13O2+ 1 189.091 1.91
195.0811 C14H11O+ 1 195.0804 3.46
196.0867 C13[13]CH11O+ 1 196.0843 11.81
199.0763 C13H11O2+ 1 199.0754 4.66
199.1125 C14H15O+ 1 199.1117 3.97
200.0798 C12[13]CH11O2+ 1 200.0793 2.61
201.092 C13H13O2+ 1 201.091 4.74
202.0951 C12[13]CH13O2+ 1 202.0949 0.91
211.0763 C14H11O2+ 1 211.0754 4.52
213.092 C14H13O2+ 1 213.091 4.61
215.1073 C14H15O2+ 1 215.1067 2.85
217.1232 C14H17O2+ 1 217.1223 4.28
225.0916 C15H13O2+ 1 225.091 2.78
227.1079 C15H15O2+ 1 227.1067 5.44
228.1108 C14[13]CH15O2+ 1 228.1106 0.99
243.1026 C15H15O3+ 2 243.1016 4.28
244.1061 C14[13]CH15O3+ 1 244.1055 2.59
245.1186 C15H17O3+ 2 245.1172 5.45
246.1216 C14[13]CH17O3+ 1 246.1211 1.99
284.1654 C18H22NO2+ 1 284.1645 3.3
302.1771 C18H24NO3+ 1 302.1751 6.65
303.1803 C17[13]CH24NO3+ 1 303.179 4.35
304.1827 C16[13]C2H24NO3+ 1 304.1823 1.09
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
137.0599 13032 7
161.0599 13408 7
167.086 12904 7
171.0806 25328 15
173.0966 15836 9
175.0752 9760 5
183.0809 37940 22
185.0964 24072 14
187.0754 17928 10
189.0914 40080 23
195.0811 56644 33
196.0867 14568 8
199.0763 253288 150
199.1125 21656 12
200.0798 32828 19
201.092 169432 100
202.0951 21388 12
211.0763 14836 8
213.092 35724 21
215.1073 8468 5
217.1232 35348 21
225.0916 16104 9
227.1079 137844 82
228.1108 18824 11
243.1026 59440 35
244.1061 10524 6
245.1186 191968 114
246.1216 27684 16
284.1654 17520 10
302.1771 1676972 999
303.1803 233956 139
304.1827 19548 11
//
