Spectrum KO003666 for Phe

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/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
KO003666
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
10 V
positive
1.3644788240668517
0.40948231715679084
166
[M+H]+
523.7866987951737 ppm
-0.08694859199999883 Da