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MassBank Record: AU160207

Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU160207
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.244 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$FOCUSED_ION: BASE_PEAK 282.1602
MS$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$SPLASH: splash10-014i-0009000000-9e402856c4ee40711d52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  298.1439 C18H20NO3+ 1 298.1438 0.43
  299.1463 C17[13]CH20NO3+ 1 299.1477 -4.59
  316.1548 C18H22NO4+ 1 316.1543 1.33
  317.1579 C17[13]CH22NO4+ 1 317.1582 -1.18
  318.1597 C16[13]C2H22NO4+ 1 318.1616 -5.97
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  298.1439 86792 41
  299.1463 15804 7
  316.1548 2074504 999
  317.1579 292208 140
  318.1597 31172 15
//

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