MassBank of North America

Spectrum WA000529 for Acetylsaliycilic acid

Rating: ★★★★☆

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

SPLASH:
splash10-000i-0900000000-2714fe91b8ca12090cc7
Submitter:
Nihon Waters

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives
      - Intermediate Parent 1
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        Hydroxybenzoic acid derivatives
        Intermediate Parent 2
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        Salicylic acid and derivatives
        Intermediate Parent 3
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        Acylsalicylic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey Create New Query Add to Query	BSYNRYMUTXBXSQ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H8O4
total exact mass Create New Query Add to Query	180.042258736
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=CC1OC(=O)C

External Identifier	Value
cas Create New Query Add to Query	50-78-2

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000529
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	180.04226
instrument Create New Query Add to Query	ZQ, Waters
instrument type Create New Query Add to Query	LC-ESI-Q
ms level Create New Query Add to Query	MS1
ionization Create New Query Add to Query	ESI
retention time Create New Query Add to Query	12.900 min
column Create New Query Add to Query	2.1 mm id - 3. 5{mu}m XTerra C18MS
column temperature Create New Query Add to Query	35 C
sampling cone Create New Query Add to Query	30 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.7900083651641505
normalized entropy Create New Query Add to Query	0.4908597958708134