Spectrum VF-NPL-LTQ006834 for Agaric 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/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
C22H40O7
416.27740362
O=C(O)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC
HZLCGUXUOFWCCN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_58_p7_E11_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.1932458475623617
0.9146545607902297
455.2310333251953
M-H
87781.59391574073 ppm
39.96090570519533 Da