Spectrum FiehnHILIC000083 for 3-Methylcrotonylglycine

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
PFWQSHXPNKRLIV-UHFFFAOYSA-N
C7H11NO3
157.073893212
O=C(O)CN=C(O)C=C(C)C
InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)

Mass Spectral Metadata

NameValue
M + 0
475
2.953083
positive
HCD (NCE 20-30-40%)
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)
2.0452980633420603
0.6205701757992818
158.0812
[M+H]+
4.195388192943227 ppm
-6.632120000062969E-4 Da