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MassBank Record: CO000285

Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

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

ACCESSION: CO000285
RECORD_TITLE: Morphine_3_Glucuronide; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-0790000000-57c9c6771e48adc92ee4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  58.0641 454.947 45
  73.0268 160.274 16
  85.0275 120.472 12
  121.0654 204.262 20
  123.044 411.948 41
  129.0701 101.522 10
  131.0665 101.142 10
  141.07 213.47 21
  145.0665 752.968 75
  147.0439 849.315 85
  153.0713 655.86 66
  155.0873 1459.665 146
  157.0654 901.826 90
  158.077 126.56 13
  159.0822 182.877 18
  160.0606 257.458 26
  161.0611 203.805 20
  165.0703 1770.167 177
  166.0795 268.798 27
  167.0858 142.39 14
  168.058 118.417 12
  169.0668 168.874 17
  171.0466 245.129 24
  171.0874 113.09 11
  173.0625 1480.213 148
  173.0957 373.364 37
  178.0817 253.349 25
  179.0843 211.187 21
  181.0671 1499.239 150
  181.1108 146.423 15
  183.0805 1982.496 198
  184.0553 132.42 13
  185.0605 2066.971 206
  186.0676 210.654 21
  187.0756 337.823 34
  191.0863 895.738 89
  193.0694 841.705 84
  193.1055 143.151 14
  194.0741 124.201 12
  198.0697 226.18 23
  199.0759 706.164 71
  201.0904 4152.968 415
  207.0857 169.406 17
  209.0653 1581.431 158
  211.0761 2085.236 208
  213.0693 126.865 13
  214.0791 108.6 11
  219.0818 529.756 53
  221.0969 303.044 30
  222.0608 125.114 12
  225.0897 169.635 17
  227.0745 994.673 99
  229.0867 1970.32 197
  237.0926 412.938 41
  239.1051 272.374 27
  253.108 106.925 11
  268.1304 563.242 56
  286.1442 10000 999
//

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