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MassBank Record: CO000283

Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000283
RECORD_TITLE: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Morphine_3_Glucuronide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H27NO9
CH$EXACT_MASS: 461.16858
CH$SMILES: [H]OC(=O)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(Oc(c([H])6)c(O5)c(c(c([H])6)2)C(C([H])([H])3)(C([H])54)C([H])(C([H])=C([H])C([H])(O[H])4)C([H])(N(C([H])([H])[H])C([H])([H])3)C([H])([H])2)1
CH$IUPAC: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)
CH$LINK: PUBCHEM CID:4318740
CH$LINK: INCHIKEY WAEXKFONHRHFBZ-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 462.17652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090100000-2632f0b6e3fded3ceaed
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  229.086 156.362 16
  268.1318 117.306 12
  286.1429 10000 999
  462.1757 2177.753 218
//

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