Spectrum CCMSLIB00005720544 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
1210-83-9
903
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)
C12H14N2O2
218.105527688
OC=1C=CC=2NC=C(C2C1)CCN=C(O)C
MVAWJSIDNICKHF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
218.106
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
3.611654778342182
0.7584046336383059
219.113
[M+H]+
2.2713759566791234 ppm
-4.976879999958328E-4 Da