Spectrum FiehnHILIC002832 for Myoinositol

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  • 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
CDAISMWEOUEBRE-OQYPVSDDSA-N
C6H12O6
180.06338810399998
OC1C(O)C(O)C(O)C(O)C1O
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
1050
7.530817
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.0
NaN
179.0584
[M-H]-
12.777373192281283 ppm
0.002287896000012779 Da