MassBank of North America

Spectrum MoNA033438 for SACCHARIN

Rating: ★★★★☆

SPLASH:
splash10-0ufr-9500000000-30ff4d3dc0b757fe09c3
Submitter:
Shuo Han

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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    Benzothiazoles

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	CVHZOJJKTDOEJC-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H5NO3S
total exact mass Create New Query Add to Query	182.99901402
SMILES Create New Query Add to Query	O=S1(=O)N=C(O)C=2C=CC=CC21
InChI Create New Query Add to Query	InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

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
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C7H5NO3S
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	40 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	1.750087878860313
normalized entropy Create New Query Add to Query	0.6462538538421502
precursor m/z Create New Query Add to Query	184.00629
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.7717188906825325 ppm
mass error Create New Query Add to Query	-6.940199999974084E-4 Da