Spectrum VF-NPL-LTQ000886 for diacetoxyscirpenol

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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/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
C19H26O7
366.167853172
O=C(OCC12CCC(=CC2OC3C(O)C(OC(=O)C)C1(C)C43OC4)C)C
AUGQEEXBDZWUJY-NMAPUUFXSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_363_p11_H07_04_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.172752124867097
0.7668861681120142
405.12072122508084
M+H
93663.18745270764 ppm
37.94489805308086 Da