MassBank of North America

Spectrum AU106004 for Albendazole Sulfoxide

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0940000000-be363233970a009f5c67
Submitter:
Nikolaos Thomaidis

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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  Organoheterocyclic compounds
  - Class
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    Benzimidazoles

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey Create New Query Add to Query	VXTGHWHFYNYFFV-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H15N3O3S
total exact mass Create New Query Add to Query	281.08341234
SMILES Create New Query Add to Query	O=S(C=1C=CC=2N=C(N=C(O)OC)NC2C1)CCC

External Identifier	Value
cas Create New Query Add to Query	54029-12-8
chebi Create New Query Add to Query	16959
kegg Create New Query Add to Query	D07106
pubchem cid Create New Query Add to Query	83969
chemspider Create New Query Add to Query	75767

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	AU106004
date Create New Query Add to Query	2015.09.22
resolution Create New Query Add to Query	35000
author Create New Query Add to Query	Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	Copyright (C) 2015 Department of Chemistry, University of Athens
exact mass Create New Query Add to Query	281.0834123
instrument Create New Query Add to Query	Bruker maXis Impact
instrument type Create New Query Add to Query	LC-ESI-QTOF
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	CID
collision energy Create New Query Add to Query	40 eV
column Create New Query Add to Query	Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
flow gradient Create New Query Add to Query	99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
flow rate Create New Query Add to Query	200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
retention time Create New Query Add to Query	5.6 min
SOLVENT A Create New Query Add to Query	water with 0.01% formic acid and 5mM ammonium formate
SOLVENT B Create New Query Add to Query	90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
recalibrate Create New Query Add to Query	identity 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 2.0.2
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.394063568195256
normalized entropy Create New Query Add to Query	0.6733696748644997
precursor m/z Create New Query Add to Query	282.0907
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.418867406720311 ppm
mass error Create New Query Add to Query	-6.823399999689173E-4 Da