Spectrum MoNA016834 for AC-PHE-OH

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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
O=C(O)C(N=C(O)C)CC=1C=CC=CC1
CBQJSKKFNMDLON-JTQLQIEISA-N
C11H13NO3
207.08954327599997
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

Mass Spectral Metadata

NameValue
C11H13NO3
-1
2.52435
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.9097586498773682
0.5932998828731036
230.0779
[M+Na]+
6.142597789554909 ppm
-0.0014132759999654354 Da