Spectrum FiehnHILIC000563 for N-Acetylserotonin

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
M + 0
205
positive
HCD (NCE 20-30-40%)
1.512233
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.5738802794587887
0.19854895062927927
219.1125
[M+H]+
4.553313936831579 ppm
-9.976879999840094E-4 Da