Spectrum PS065905 for O-Acetyl-L-homoserine hydrochloride

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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
161.068
C6H11NO4
161.06880783199998
O=C(OCCC(N)C(=O)O)C
InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
FCXZBWSIAGGPCB-YFKPBYRVSA-N

Mass Spectral Metadata

NameValue
PS065905
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
50
Q
CENTROID
[M+H]+
MS2
positive
1.3244630997673377
0.6806393915003366
162.17
[M+H]+
574.8422519578909 ppm
0.09322216800001115 Da