MassBank of North America

Spectrum RIKENPlaSMA008157 for Indole-3-acetyl-L-isoleucine

Rating: ★★★★★

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

SPLASH:
splash10-001i-0900000000-3ca2621ee02ad51043da
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 acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Isoleucine and derivatives
molecular formula Create New Query Add to Query	C16H20N2O3
total exact mass Create New Query Add to Query	288.14739249999997
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)CC1=CNC=2C=CC=CC21)C(C)CC
InChI Create New Query Add to Query	InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKey Create New Query Add to Query	WPTUQMUCTTVOFW-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	30 eV
retention time Create New Query Add to Query	6.139517
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	0.37531680727971894
normalized entropy Create New Query Add to Query	0.2707338483123647
precursor m/z Create New Query Add to Query	287.14011604783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0015747362744436507 ppm
mass error Create New Query Add to Query	-4.5216995658847736E-7 Da