Spectrum MoNA023843 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
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)
MVAWJSIDNICKHF-UHFFFAOYSA-N
C12H14N2O2
218.105527688
OC=1C=CC=2NC=C(C2C1)CCN=C(O)C

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C12H14N2O2
218.0
218.10553
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
1.260848428453786
0.2929436244922459
219.11282999999997
[M+H]+
3.047233701565406 ppm
-6.676880000213714E-4 Da