Spectrum CO000130 for Dihydroergotamine

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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/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
LUZRJRNZXALNLM-UHFFFAOYSA-N
C33H37N5O5
583.2794692839999
O=C1N2CCCC2C3(O)OC(N=C(O)C4CN(C)C5CC6=CNC7=CC=CC(=C76)C5C4)(C(=O)N3C1CC=8C=CC=CC8)C

Mass Spectral Metadata

NameValue
CO000130
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
583.27947
Micromass Q-TOF II
LC-ESI-QTOF
MS2
50 eV
ESI
positive
2.973569748649136
0.7766644719915349
584.28741
[M+H]+
0.050119169740840436 ppm
-2.928399987922603E-5 Da