Spectrum KO003020 for Glycerophosphorylcholine

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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/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
SUHOQUVVVLNYQR-MRVPVSSYSA-O
[C8H21NO6P]+
258.1101004420907
O=P(O)(OCC[N+](C)(C)C)OCC(O)CO

Mass Spectral Metadata

NameValue
KO003020
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID G069
258.11065
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
1.0792575820783907
0.29257057475130394
259
[M+H]+
455.8704327826167 ppm
-0.11807044209069772 Da