ACCESSION: MSBNK-Athens_Univ-AU160209
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 6.230 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$FOCUSED_ION: BASE_PEAK 282.1595
MS$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$SPLASH: splash10-0002-0090000000-15a3b83ffb65d261220d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0826 C10H11NO+ 2 161.0835 -5.64
  175.0744 C11H11O2+ 1 175.0754 -5.6
  181.0639 C13H9O+ 1 181.0648 -5.07
  187.0746 C12H11O2+ 1 187.0754 -4.18
  188.0773 C11[13]CH11O2+ 1 188.0793 -10.27
  189.09 C12H13O2+ 1 189.091 -5.54
  195.0804 C14H11O+ 1 195.0804 -0.37
  197.0587 C13H9O2+ 1 197.0597 -5.04
  199.0745 C13H11O2+ 1 199.0754 -4.15
  201.0903 C13H13O2+ 1 201.091 -3.64
  202.0858 C12H12NO2+ 1 202.0863 -2.32
  203.0922 C12H13NO2+ 1 203.0941 -9.22
  212.1062 C14H14NO+ 2 212.107 -3.63
  213.0901 C14H13O2+ 1 213.091 -4.08
  213.1139 C14H15NO+ 2 213.1148 -4.28
  214.0947 C13[13]CH13O2+ 1 214.0949 -0.8
  215.1053 C14H15O2+ 1 215.1067 -6.16
  224.1065 C15H14NO+ 2 224.107 -2.04
  225.0896 C15H13O2+ 1 225.091 -6.22
  225.1113 C14[13]CH14NO+ 1 225.1109 1.81
  226.086 C14H12NO2+ 1 226.0863 -1.32
  227.1047 C15H15O2+ 1 227.1067 -8.54
  228.1023 C14H14NO2+ 1 228.1019 1.86
  228.1379 C15H18NO+ 2 228.1383 -1.63
  229.0845 C14H13O3+ 2 229.0859 -6.04
  238.1206 C13H18O4+ 2 238.12 2.62
  239.1054 C16H15O2+ 1 239.1067 -5.35
  240.1014 C15H14NO2+ 1 240.1019 -2.26
  241.0846 C15H13O3+ 2 241.0859 -5.29
  241.1093 C15H15NO2+ 1 241.1097 -1.88
  242.0894 C14[13]CH13O3+ 1 242.0898 -1.94
  242.1129 C15H16NO2+ 1 242.1176 -19.15
  243.1219 C14[13]CH16NO2+ 1 243.1215 2.01
  248.1058 C17H14NO+ 2 248.107 -4.97
  249.1126 C14H17O4+ 2 249.1121 1.76
  252.1013 C16H14NO2+ 1 252.1019 -2.24
  254.1174 C16H16NO2+ 1 254.1176 -0.67
  255.1006 C16H15O3+ 1 255.1016 -3.72
  255.1227 C16H17NO2+ 1 255.1254 -10.33
  256.1326 C16H18NO2+ 1 256.1332 -2.25
  257.1357 C15[13]CH18NO2+ 1 257.1371 -5.49
  266.1164 C17H16NO2+ 1 266.1176 -4.35
  267.1007 C17H15O3+ 1 267.1016 -3.24
  268.0975 C16H14NO3+ 1 268.0968 2.5
  269.1037 C16H15NO3+ 1 269.1046 -3.41
  270.1117 C16H16NO3+ 1 270.1125 -2.86
  270.1478 C17H20NO2+ 1 270.1489 -3.83
  280.1321 C18H18NO2+ 1 280.1332 -3.98
  283.1197 C17H17NO3+ 1 283.1203 -2.2
  298.1435 C18H20NO3+ 1 298.1438 -0.97
  299.1466 C17[13]CH20NO3+ 1 299.1477 -3.68
  316.1538 C18H22NO4+ 1 316.1543 -1.59
  317.1572 C17[13]CH22NO4+ 1 317.1582 -3.29
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  161.0826 9080 12
  175.0744 28384 38
  181.0639 17840 23
  187.0746 65820 88
  188.0773 8252 11
  189.09 8216 11
  195.0804 5596 7
  197.0587 9780 13
  199.0745 18308 24
  201.0903 3728 5
  202.0858 13252 17
  203.0922 4828 6
  212.1062 7932 10
  213.0901 29996 40
  213.1139 5568 7
  214.0947 4704 6
  215.1053 5624 7
  224.1065 20672 27
  225.0896 11824 15
  225.1113 4752 6
  226.086 6388 8
  227.1047 8768 11
  228.1023 6436 8
  228.1379 6820 9
  229.0845 7036 9
  238.1206 4152 5
  239.1054 6100 8
  240.1014 8544 11
  241.0846 32696 43
  241.1093 258692 347
  242.0894 6244 8
  242.1129 41612 55
  243.1219 6952 9
  248.1058 3840 5
  249.1126 4048 5
  252.1013 8140 10
  254.1174 5316 7
  255.1006 9100 12
  255.1227 5276 7
  256.1326 244364 328
  257.1357 34552 46
  266.1164 8200 11
  267.1007 4956 6
  268.0975 3956 5
  269.1037 5308 7
  270.1117 10608 14
  270.1478 12008 16
  280.1321 13892 18
  283.1197 10824 14
  298.1435 743492 999
  299.1466 124144 166
  316.1538 48456 65
  317.1572 10152 13
//