Spectrum PM002301 for Tyrosine

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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
181.07
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
OUYCCCASQSFEME-QMMMGPOBSA-N
C9H11NO3
181.073893212
O=C(O)C(N)CC1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
PM002301
Bourcier S, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
CH3CN/H2O/CH3COOH
QqQ
API 3000
10->40V
ESI
positive
authentic sample
[M+H]+
MS2
1.6094379124341005
1.0000000000000002
182
[M+H]+
449.79786813187803 ppm
-0.0818632120000018 Da