MassBank of North America

Spectrum RIKENPlaSMA007214 for (2R)-2-Hydroxy-2-phenethylglucosinolate

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-0002-9000000000-a7fb9b4201db2a9c0c47
Submitter:
Ryo Nakabayashi

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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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
    - Subclass
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      Carbohydrates and carbohydrate conjugates
      - Intermediate Parent 1
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        Monosaccharides
        Intermediate Parent 2
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        Hexoses
        Intermediate Parent 3
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        Glucosinolates

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Alkylglucosinolates
molecular formula Create New Query Add to Query	C15H21NO10S2
total exact mass Create New Query Add to Query	439.060687872
SMILES Create New Query Add to Query	O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC(O)C=2C=CC=CC2
InChI Create New Query Add to Query	InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)
InChIKey Create New Query Add to Query	GAPDDBFHNYHZIS-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	50 eV
retention time Create New Query Add to Query	2.70645
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.1097689536886803
normalized entropy Create New Query Add to Query	0.6203018281337269
precursor m/z Create New Query Add to Query	438.05341174783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	2.8345861802405895E-4 ppm
mass error Create New Query Add to Query	-1.2417001471476397E-7 Da