Spectrum CCMSLIB00005720355 for VALINE

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
72-18-4
6287
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
C5H11NO2
117.078978592
O=C(O)C(N)C(C)C
KZSNJWFQEVHDMF-BYPYZUCNSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
117.079
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.149879403979642
0.6678975893913741
118.087
[M+H]+
0.4353400459362286 ppm
5.140800000447143E-5 Da