MassBank of North America

Spectrum AC000714 for Aurantiamide

Rating: ★★★★★

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

SPLASH:
splash10-0udr-0519600000-43c85e061b964d305621
Submitter:
Mark Sumarah

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Fungal metabolite
InChI Create New Query Add to Query	InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
InChIKey Create New Query Add to Query	KSVKECXWDNCRTM-GOTSBHOMSA-N
molecular formula Create New Query Add to Query	C25H26N2O3
total exact mass Create New Query Add to Query	402.19434269199996
SMILES Create New Query Add to Query	OC(=NC(C(O)=NC(CO)CC=1C=CC=CC1)CC=2C=CC=CC2)C=3C=CC=CC3

External Identifier	Value
cas Create New Query Add to Query	58115-31-4
pubchem cid Create New Query Add to Query	185904
chemspider Create New Query Add to Query	161599
knapsack Create New Query Add to Query	C00041367

Mass Spectral Metadata

Name	Value
naps rti Create New Query Add to Query	1100
accession Create New Query Add to Query	AC000714
date Create New Query Add to Query	2017.07.07
author Create New Query Add to Query	Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	Copyright (C) 2017
comment Create New Query Add to Query	CONFIDENCE Culture of Penicillium eurotium strain
exact mass Create New Query Add to Query	402.19435
instrument Create New Query Add to Query	Q-Exactive Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
ionization voltage Create New Query Add to Query	3.9 kV
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	10(NCE)
resolution Create New Query Add to Query	17500
column Create New Query Add to Query	Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
flow gradient Create New Query Add to Query	100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
flow rate Create New Query Add to Query	0.3 mL min-1
retention time Create New Query Add to Query	3.45
SOLVENT A Create New Query Add to Query	H2O 0.1% FA
SOLVENT B Create New Query Add to Query	ACN 0.1% FA
deprofile Create New Query Add to Query	Proteowizard
recalibrate Create New Query Add to Query	based on Fragment ion formula determination
intensity Create New Query Add to Query	CUTOFF 0.05 Base Peak
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.4310778951761054
normalized entropy Create New Query Add to Query	0.7354285581329925
precursor m/z Create New Query Add to Query	403.2011
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.0076604452897553 ppm
mass error Create New Query Add to Query	-0.0012126919999673191 Da