Spectrum KO002178 for Acetylcholine

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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
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
OIPILFWXSMYKGL-UHFFFAOYSA-N
[C7H16NO2]+
146.11755517209073
O=C(OCC[N+](C)(C)C)C

Mass Spectral Metadata

NameValue
KO002178
2016.01.19 (Created 2007.07.07, modified 2012.05.21)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A060
146.1181
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
positive
0.4925620604241275
0.16442125512096442
146
[M]+