Spectrum VF-NPL-QEHF000746 for 2-hydroxyalantolactone

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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/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3/t8-,10-,11+,13+,15+/m0/s1
C15H20O3
248.1412445
O=C1OC2CC3(C(=CC2C1=C)C(C)CC(O)C3)C
FZSKLHDEGWSLTB-ATYMOLOSSA-N

Mass Spectral Metadata

NameValue
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.292459214802434
45HCD
MX_C1_113_p8_B11_POS_QEHF_138.raw
12
positive
ESI-QFT
0.7316939550585948
249.1485137939453
[M+H]+
2.8124031085586583 ppm
-7.007060546868615E-4 Da