Spectrum ET270108 for CBDZ-M

Rating: (*)(*)(*)(*)(*)

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/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
OKOVSTKGUBOSTB-UHFFFAOYSA-N
C10H11N3O2
205.085126592
OC(=NC1=NC=2C=CC=CC2N1)OCC

Mass Spectral Metadata

NameValue
ET270108
2016.12.08
Michael Stravs, Francesco Pomati, Juliane Hollender
CC BY-SA
Copyright (C) Michael Stravs @ Eawag
205.0851
Q-Exactive + Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
150 % (nominal)
17500
Atlantis T3 3um, 3.0x150mm, Waters
87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
300 uL/min
15.185 min
water with 0.1% formic acid
MeOH with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.99.11
positive
2.27004236850176
0.6674244725521918
206.0924
[M+H]+
3.3799984861016408 ppm
-6.965919999970538E-4 Da