Spectrum PR100405 for Choline

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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
Choline
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
OEYIOHPDSNJKLS-UHFFFAOYSA-N
[C5H14NO]+
104.10699048809073
OCC[N+](C)(C)C

Mass Spectral Metadata

NameValue
CC BY-SA
PR100405
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Acquisition and generation of the data is financially supported in part by CREST/JST.
104.10754
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
30 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
positive
0.8872805879536853
0.807637596179968
104.10751
[M]+