Spectrum VF-NPL-LTQ006613 for Picrotin

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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/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
C15H18O7
310.105252916
O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C
RYEFFICCPKWYML-QCGISDTRSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_238_p2_A09_POS_iTree_07.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.1620996531662853
0.7220531119518215
333.0703426996867
M-H
71973.88272212945 ppm
23.972365783686712 Da