Spectrum PR100099 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
Acylcholine
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
ESI
PR100099
2016.01.19 (Created 2009.09.10, modified 2012.05.21)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
146.1181
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
30 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
0.8078007161506278
0.7352918991375528
146.11807
[M]+