Spectrum VF-NPL-QEHF017557 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
14
direct injection
3.434659928024148
35HCD
MX_UC_1316_p17_D06_2.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
0.6095453725712042
303.0863037109375
[M+H]+
2.3242787743489455 ppm
-7.044570625112101E-4 Da