Spectrum VF-NPL-QEHF025939 for Patulin

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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/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
C7H6O4
154.026608672
O=C1OC2=CCOC(O)C2=C1
ZRWPUFFVAOMMNM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2193_p3_A06_8.raw
12
positive
ESI-QFT
MS2
Thermo Q Exactive HF
Arpana Vaniya
direct injection
1.7934397876591466
0.3282384692020622
172.0604248046875
[M+NH4]+
27.687176280731904 ppm
-0.004763867312504999 Da