Spectrum VF-NPL-QEHF021203 for Meglutol

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  • Originally submitted to the Vaniya/Fiehn Natural Products 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
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
C6H10O5
162.05282341999998
O=C(O)CC(O)(C)CC(=O)O
NPOAOTPXWNWTSH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1995_p25_C11_8.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.9469212557287032
0.5445517366603343
180.0866394042969
[M+NH4]+
26.454020791508505 ppm
-0.004764015703074165 Da