Spectrum CCMSLIB00005720872 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
440658
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
MS2
ESI
Commercial
qTof
342.116
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.717044672437933
0.7096628780458498
341.108
[M-H]-
2.7426035155993915 ppm
-9.355239999990772E-4 Da