Spectrum VF-NPL-QEHF000181 for Xanthotoxin

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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/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
C12H8O4
216.042258736
O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1
QXKHYNVANLEOEG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
25HCD
120_124_NEG_QEHF_276.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.685877807751464
0.6579435255842486
215.0349884033203
[M-H]-
0.026355340295615266 ppm
5.667320294833189E-6 Da