Spectrum KO002561 for Carnitine

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
PHIQHXFUZVPYII-ZCFIWIBFSA-N
C7H15NO3
161.10519334
O=C([O-])CC(O)C[N+](C)(C)C

Mass Spectral Metadata

NameValue
KO002561
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 C041
161.10519
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
1.9396729144423854
0.6846194334470489
163
[M+H]+
5440.715705521473 ppm
0.8868366600000002 Da