Spectrum FiehnHILIC001379 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
MS2
M + 0
972
negative
HCD (NCE 20-30-40%)
6.211617
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.3747315335704529
0.49582959150894296
178.0863
[M-H]-
5.910931947112329 ppm
-0.0010526560000130303 Da