MassBank Record: MSBNK-Univ_Connecticut-CO000285
ACCESSION: MSBNK-Univ_Connecticut-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
//