Spectrum VF-NPL-LTQ001786 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
35
MX_C2_165_p18_F03_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6129071366022402
0.5578921180148925
253.05960083007812
M-H
35.43841074866025 ppm
0.008968030078108313 Da