Spectrum VF-NPL-QEHF002887 for PYROCATECHUIC ACID

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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/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
C7H6O4
154.026608672
O=C(O)C=1C=CC=C(O)C1O
GLDQAMYCGOIJDV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_1_p8_B03_POS_QEHF_14.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.6601849247507405
0.6653359621867874
192.9897613525391
[M+K]+
700.2823285222673 ppm
-0.13514731946091274 Da