ACCESSION: MSBNK-Univ_Connecticut-CO000284
RECORD_TITLE: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-0090000000-8a534d7ad43514894a51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0652 120.44 12
  147.0446 119.112 12
  165.0726 130.095 13
  173.0599 230.967 23
  183.0807 245.44 25
  185.0604 300.952 30
  193.0701 150.971 15
  201.0912 868.755 87
  209.0646 232.157 23
  211.0761 325.535 33
  219.0815 114.909 11
  227.0726 126.209 13
  229.086 714.314 71
  268.1335 276.566 28
  286.1435 10000 999
//