Spectrum VF-NPL-QEHF005160 for 4-methylumbelliferyl acetate

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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/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
C12H10O4
218.0579088
O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C
HXVZGASCDAGAPS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_2_p18_A06_POS_QEHF_04.raw
3
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.2825873667873404
0.6844726298151721
257.0210571289062
[M+K]+
525.8389044210671 ppm
-0.13515167109380855 Da