Spectrum PS105501 for 3-Chloro-L-tyrosine 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
180.066
C9H10ClNO3
215.03492086
O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
ACWBBAGYTKWBCD-ZETCQYMHSA-N

Mass Spectral Metadata

NameValue
ESI
PS105501
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
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M+H]+
MS2
positive
0.7671800548430864
0.4766757691713685
216.21
[M+H]+
772.9019934323481 ppm
0.16710914000000798 Da