Spectrum MoNA016761 for N-ACETYLSEROTONIN

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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
MVAWJSIDNICKHF-UHFFFAOYSA-N
C12H14N2O2
218.105527688
OC=1C=CC=2NC=C(C2C1)CCN=C(O)C
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

Mass Spectral Metadata

NameValue
C12H14N2O2
-1
2.068583
-1
LC-ESI-QTOF
XEVO-G2S
MSMS-USMARCStd-Pos-V1.msp
6V (MS1); Ramp 15V-30V (MSE)
positive
2.9694565292105257
0.8163261016568977
219.1171
[M+H]+
16.440122655868322 ppm
0.0036023119999981645 Da