ACCESSION: MSBNK-Athens_Univ-AU160208
RECORD_TITLE: Oxycodone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.231 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$FOCUSED_ION: BASE_PEAK 282.1598
MS$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$SPLASH: splash10-00kb-0096000000-d7738c7f4328a9f0a26b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  187.0742 C12H11O2+ 1 187.0754 -6.31
  213.0899 C14H13O2+ 1 213.091 -5.14
  241.0855 C15H13O3+ 2 241.0859 -1.85
  241.1089 C15H15NO2+ 1 241.1097 -3.56
  242.1121 C14[13]CH15NO2+ 1 242.1136 -6.33
  256.1324 C16H18NO2+ 1 256.1332 -3.17
  257.1349 C15[13]CH18NO2+ 1 257.1371 -8.46
  298.1435 C18H20NO3+ 1 298.1438 -0.93
  299.1466 C17[13]CH20NO3+ 1 299.1477 -3.48
  300.1495 C17[13]CH21NO3+ 1 300.1555 -20.04
  316.154 C18H22NO4+ 1 316.1543 -1.08
  317.1572 C17[13]CH22NO4+ 1 317.1582 -3.26
  318.1595 C16[13]C2H22NO4+ 1 318.1616 -6.67
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  187.0742 13940 15
  213.0899 4828 5
  241.0855 7460 8
  241.1089 48652 52
  242.1121 8008 8
  256.1324 46880 50
  257.1349 8308 8
  298.1435 925224 999
  299.1466 162884 175
  300.1495 16004 17
  316.154 712076 768
  317.1572 110288 119
  318.1595 11896 12
//