Spectrum VF-NPL-QEHF021201 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
65HCD
MX_UC_1995_p25_C11_6.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.655114686208004
0.7890162162535523
201.0159759521484
[M+K]+
672.3220242143284 ppm
-0.13514746785156717 Da