Spectrum CE000428 for L-Rhamnose

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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; Sugar
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
PNNNRSAQSRJVSB-BXKVDMCESA-N
C6H12O5
164.06847348399998
O=CC(O)C(O)C(O)C(O)C

Mass Spectral Metadata

NameValue
CE000428
2016.01.19 (Created 2012.04.12)
Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
CC BY-NC-SA
Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
Acquisition and generation of the data is financially supported by the Max-Planck-Society
164.06848
LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
LC-ESI-ITFT
MS2
ESI
7500
4.5 kV
140 V
300000.0
275 C
39 V
CID
30 ms
q=0.25
46eV
Symmetry C18 Column, Waters
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
0.3 ml/min
6.07 s
positive
1.15118389847404
0.3292382121980078
187.0577
[M+Na]+
2.905435060744844 ppm
-5.434839999622909E-4 Da