Spectrum PS017201 for Aniline

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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.

Compound Metadata

NameValue
Aniline
93.057
C6H7N
93.057849224
NC=1C=CC=CC1
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS017201
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M+H]+
MS2
positive
0.13817581534213177
0.19934556356488267
94.07
[M+H]+
44.44324439245596 ppm
0.004180775999998332 Da