MassBank of North America

Spectrum TY000137 for Sophoricol

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-014i-0090030000-a3400b0a77da6983528f
Submitter:
Ken Tanaka

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.

Kingdom
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Organic compounds
- Superclass
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  Phenylpropanoids and polyketides
  - Class
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    Isoflavonoids
    - Subclass
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      Isoflav-2-enes

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Flavonoid
InChI Create New Query Add to Query	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKey Create New Query Add to Query	TZBJGXHYKVUXJN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H10O5
total exact mass Create New Query Add to Query	270.05282342
SMILES Create New Query Add to Query	O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3

External Identifier	Value
cas Create New Query Add to Query	446-72-0
pubchem cid Create New Query Add to Query	5280961

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	TY000137
date Create New Query Add to Query	2016.01.19 (Created 2010.09.13, modified 2011.05.06)
author Create New Query Add to Query	Toshimitsu HAYASHI, Ken TANAKA
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	270.05282
instrument Create New Query Add to Query	LCMS-IT-TOF
instrument type Create New Query Add to Query	LC-ESI-ITTOF
ms level Create New Query Add to Query	MS1
cdl temperature Create New Query Add to Query	200 C
interface voltage Create New Query Add to Query	-3.50 kV
scanning Create New Query Add to Query	0.1 sec/scan (m/z = 200-2000)
column Create New Query Add to Query	Waters Atlantis T3 (2.1 x 150 mm, 5 um)
column temperature Create New Query Add to Query	40 C
flow gradient Create New Query Add to Query	10 % B to 100 % B/40 min
flow rate Create New Query Add to Query	0.2 ml/min
retention time Create New Query Add to Query	16.422450 min
SOLVENT A Create New Query Add to Query	5 mM ammonium acetate
SOLVENT B Create New Query Add to Query	CH3CN
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.4225233072266072
normalized entropy Create New Query Add to Query	0.5283621570919029