Spectrum KNA00004 for D-2-Aminobutyrate

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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
Natural Product
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
QWCKQJZIFLGMSD-GSVOUGTGSA-N
C4H9NO2
103.063328528
O=C(O)C(N)CC

Mass Spectral Metadata

NameValue
35eV
KNA00004
2016.01.19 (Created 2009.11.16, modified 2011.08.03)
Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
CC BY-SA
103.06333
LTQ Orbitrap XL, Thermo Scientfic
LC-ESI-ITFT
MS2
ESI
TOSOH TSKgel ODS-100V 5um Part no. 21456
0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
0.5 ml/min
4.570043 min
0.1%formate-water / 0.1%formate-acetonitrile
positive
0.19698412612037206
0.07679844654528466
207.13
[2M+H]+
22.338898276463592 ppm
-0.004627056000003904 Da