Spectrum BML00724 for Melatonin

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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/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
DRLFMBDRBRZALE-UHFFFAOYSA-N
C13H16N2O2
232.121177752
OC(=NCCC1=CNC=2C=CC(OC)=CC21)C

Mass Spectral Metadata

NameValue
CC BY-SA
BML00724
2016.01.19 (Created 2012.10.26)
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.679
232.121178
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
10 ev
N2
m/z 100-1000
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
60 C
linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
0.6 ml/min
5.009
water with 0.2% acetic acid
methanol with 0.2% acetic acid
negative
1.1094650399465165
0.5049392999652151
231.1139
[M-H]-
0.0075806777647410345 ppm
-1.7520000028525828E-6 Da