Spectrum ML002301 for 9-ribosyl-trans-zeatin

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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/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
GOSWTRUMMSCNCW-SDBHATRESA-N
C15H21N5O5
351.154268772
OCC(=CCNC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C

Mass Spectral Metadata

NameValue
ML002301
2014.11.12
Mark Earll, Stephan Beisken, EMBL-EBI
CC BY-SA
Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
351.1543
LTQ Orbitrap Velos Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
50 % (nominal)
7500
HSS T3 1.7 um, 2x150 mm, Waters
100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
250 uL/min at 0 min, 400 uL/min at 7.5 min
8.9 min
0.2% Formic Acid
98/2/0.2 Acetonitrile/Water/Formic Acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.7.0
positive
1.306189678934016
0.5447234054595211
352.1615
[M+H]+
2.097821596153483 ppm
-7.387720000338049E-4 Da