Spectrum VF-NPL-QEHF003997 for rubiadin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
C15H10O4
254.0579088
O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C
IRZTUXPRIUZXMP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_165_p18_F03_POS_QEHF_586.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.816829580168642
0.6436920818406979
272.0917358398438
[M+NH4]+
17.468226815320335 ppm
-0.004752960156224617 Da