Spectrum FiehnHILIC001320 for Melibiose

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
DLRVVLDZNNYCBX-ABXHMFFYSA-N
C12H22O11
342.116211524
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
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

Mass Spectral Metadata

NameValue
M + 0
9.0542
negative
HCD (NCE 20-30-40%)
1541
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.2935985627062836
0.7935306440911745
341.1093
[M-H]-
1.0685020901384295 ppm
3.644760000156566E-4 Da