ACCESSION: MSBNK-Athens_Univ-AU160203
RECORD_TITLE: Oxycodone; 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 1602

CH$NAME: Oxycodone
CH$NAME: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₁NO₄
CH$EXACT_MASS: 315.1470582
CH$SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC
CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
CH$LINK: CAS 76-42-6
CH$LINK: CHEBI 7852
CH$LINK: KEGG D05312
CH$LINK: PUBCHEM CID:5284603
CH$LINK: INCHIKEY BRUQQQPBMZOVGD-XFKAJCMBSA-N
CH$LINK: CHEMSPIDER 4447649
CH$LINK: COMPTOX DTXSID5023407

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 3.770 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$FOCUSED_ION: BASE_PEAK 316.1568
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1543
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$SPLASH: splash10-0002-0090000000-ad908ecfa38c7efce138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0845 C10H11NO+ 2 161.0835 6.27
  175.0763 C11H11O2+ 1 175.0754 5.23
  181.0657 C13H9O+ 1 181.0648 5.03
  187.0764 C12H11O2+ 1 187.0754 5.8
  188.0796 C11[13]CH11O2+ 1 188.0793 1.93
  189.0916 C12H13O2+ 1 189.091 2.93
  195.0809 C14H11O+ 1 195.0804 2.23
  197.0608 C13H9O2+ 1 197.0597 5.44
  199.0762 C13H11O2+ 1 199.0754 4.06
  201.0918 C13H13O2+ 1 201.091 3.79
  202.0881 C12H12NO2+ 1 202.0863 8.92
  203.0938 C12H13NO2+ 1 203.0941 -1.55
  212.1085 C14H14NO+ 2 212.107 7.09
  213.0922 C14H13O2+ 1 213.091 5.68
  213.1151 C14H15NO+ 2 213.1148 1.51
  214.0957 C13[13]CH13O2+ 1 214.0949 3.82
  215.1079 C14H15O2+ 1 215.1067 5.93
  224.108 C15H14NO+ 2 224.107 4.62
  225.0924 C15H13O2+ 1 225.091 6.18
  225.1129 C14[13]CH14NO+ 1 225.1109 8.96
  226.089 C14H12NO2+ 1 226.0863 12.23
  227.1072 C15H15O2+ 1 227.1067 2.48
  228.1038 C14H14NO2+ 1 228.1019 8.25
  228.1392 C15H18NO+ 2 228.1383 4.04
  229.0876 C17H11N+ 2 229.0886 -4.36
  239.1078 C16H15O2+ 1 239.1067 4.57
  240.1035 C15H14NO2+ 1 240.1019 6.84
  241.0873 C18H11N+ 2 241.0886 -5.33
  241.1116 C15H15NO2+ 1 241.1097 7.78
  242.0919 C17[13]CH11N+ 1 242.0925 -2.53
  242.1152 C15H16NO2+ 1 242.1176 -9.81
  243.1227 C14[13]CH16NO2+ 1 243.1215 5.14
  252.1035 C16H14NO2+ 1 252.1019 6.25
  254.119 C16H16NO2+ 1 254.1176 5.68
  255.1029 C16H15O3+ 1 255.1016 5.02
  255.1259 C16H17NO2+ 1 255.1254 2.13
  256.1352 C16H18NO2+ 1 256.1332 7.95
  257.1381 C15[13]CH18NO2+ 1 257.1371 3.72
  266.1194 C17H16NO2+ 1 266.1176 6.79
  267.104 C17H15O3+ 1 267.1016 8.92
  269.1064 C16H15NO3+ 1 269.1046 6.37
  270.1141 C16H16NO3+ 1 270.1125 5.95
  270.1503 C17H20NO2+ 1 270.1489 5.5
  280.1347 C18H18NO2+ 1 280.1332 5.38
  283.1222 C17H17NO3+ 1 283.1203 6.9
  298.1462 C18H20NO3+ 1 298.1438 8.28
  299.1494 C18H21NO3+ 1 299.1516 -7.5
  300.1526 C17[13]CH21NO3+ 1 300.1555 -9.59
  316.1567 C18H22NO4+ 1 316.1543 7.6
  317.1595 C17[13]CH22NO4+ 1 317.1582 3.94
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  161.0845 7372 9
  175.0763 26480 35
  181.0657 15252 20
  187.0764 59812 79
  188.0796 6564 8
  189.0916 7332 9
  195.0809 5936 7
  197.0608 7968 10
  199.0762 16196 21
  201.0918 4900 6
  202.0881 12848 17
  203.0938 5424 7
  212.1085 7140 9
  213.0922 27952 37
  213.1151 4908 6
  214.0957 4372 5
  215.1079 5372 7
  224.108 20004 26
  225.0924 11360 15
  225.1129 4964 6
  226.089 6124 8
  227.1072 7340 9
  228.1038 5924 7
  228.1392 7392 9
  229.0876 6784 9
  239.1078 7348 9
  240.1035 9376 12
  241.0873 30252 40
  241.1116 231888 310
  242.0919 6264 8
  242.1152 38564 51
  243.1227 5292 7
  252.1035 8180 10
  254.119 5336 7
  255.1029 9904 13
  255.1259 5204 6
  256.1352 232652 311
  257.1381 33788 45
  266.1194 7732 10
  267.104 4600 6
  269.1064 4924 6
  270.1141 10172 13
  270.1503 11504 15
  280.1347 12192 16
  283.1222 10652 14
  298.1462 747044 999
  299.1494 102304 136
  300.1526 10996 14
  316.1567 45944 61
  317.1595 8504 11
//