MassBank of North America

Spectrum SM846503 for Oryzalin

Rating: ★★★★★

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

SPLASH:
splash10-0002-1489000000-177b45de55a6470abf00
Submitter:
CASMI Team

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
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Aniline and substituted anilines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKey Create New Query Add to Query	UNAHYJYOSSSJHH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H18N4O6S
total exact mass Create New Query Add to Query	346.09470529600003
SMILES Create New Query Add to Query	O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N

External Identifier	Value
cas Create New Query Add to Query	19044-88-3
chebi Create New Query Add to Query	73163
kegg Create New Query Add to Query	C18877
pubchem cid Create New Query Add to Query	29393
chemspider Create New Query Add to Query	27326

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	SM846503
date Create New Query Add to Query	2016.12.12
license Create New Query Add to Query	CC BY
author Create New Query Add to Query	Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
copyright Create New Query Add to Query	Copyright (C) 2016 UFZ/Eawag
publication Create New Query Add to Query	Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
exact mass Create New Query Add to Query	346.09471
instrument Create New Query Add to Query	Q Exactive Plus Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	35 (nominal)
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
flow rate Create New Query Add to Query	300 uL/min
retention time Create New Query Add to Query	11.922 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.3.1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.252735869762515
normalized entropy Create New Query Add to Query	0.6736794762595313
precursor m/z Create New Query Add to Query	347.102
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.9455260991120888 ppm
mass error Create New Query Add to Query	-6.752960000540043E-4 Da