Spectrum CE000022 for 4-Methylumbelliferylglucuronide

Rating: (*)(*)(*)(*)(*)

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product; Benzopyran
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
ARQXEQLMMNGFDU-JHZZJYKESA-N
C16H16O9
352.079432092
O=C(O)C1OC(OC=2C=CC3=C(OC(=O)C=C3C)C2)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
ESI
CE000022
2016.01.19 (Created 2012.04.11, modified 2012.05.21)
Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
CC BY-NC-SA
Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
Acquisition and generation of the data is financially supported by the Max-Planck-Society
352.07944
LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
LC-ESI-ITFT
MS2
q=0.25
30 ms
300000.0
275 C
39 V
55eV
CID
7500
4.5 kV
140 V
Symmetry C18 Column, Waters
0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
0.3 ml/min
527.716 s
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
0.22743821088918612
0.08867161849709024
353.08672
[M+H]+
1.931797378210144 ppm
-6.820919999768194E-4 Da