Spectrum VF-NPL-LTQ004576 for Hematoxylin

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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/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2
C16H14O6
302.079038168
OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O
WZUVPPKBWHMQCE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1316_p17_D06_NEG_iTree_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.1102807934944883
0.6898562441686917
301.114252726237
M-H
141.11108276102905 ppm
0.04249055823697745 Da