Spectrum FiehnHILIC000586 for N-Methylphenylalanine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
SCIFESDRCALIIM-VIFPVBQESA-N
C10H13NO2
179.094628656
O=C(O)C(NC)CC=1C=CC=CC1
InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
1097
positive
HCD (NCE 20-30-40%)
6.2185
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.7854245766121828
0.27722041414915716
180.1018
[M+H]+
4.434469838727982 ppm
-7.986560000006193E-4 Da