Spectrum CCMSLIB00005463543 for MELIBIOSE

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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
585-99-9
na
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1
C12H22O11
342.116211524
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
DLRVVLDZNNYCBX-ABXHMFFYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
342.116
-1
MSV000084072/peak/negative/GNPS00001_G7_n.mzXML
MS2
GNPS-MSMLS
mpanitchpakdi, Dorrestein, Fernando Vargas
negative
2.694695968649266
0.7922786202229686
341.109
[M-H]-
0.18901875933286996 ppm
6.447599997727593E-5 Da