Spectrum VF-NPL-LTQ006048 for Brazilin

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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/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
C16H14O5
286.084123548
OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1
UWHUTZOCTZJUKC-JKSUJKDBSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_133_p3_F02_NEG_iTree_06.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.8329583827664389
0.7581913941416645
285.1192658253205
M-H
148.77380242166888 ppm
0.042418277320507514 Da