Spectrum KO001566 for Phe

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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/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
COLNVLDHVKWLRT-QMMMGPOBSA-N
C9H11NO2
165.078978592
O=C(O)C(N)CC=1C=CC=CC1

Mass Spectral Metadata

NameValue
KO001566
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 P002
165.07898
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
1.307251848443532
0.6286552529808048
164
[M-H]-
437.2109268293188 ppm
-0.07170259200000828 Da