Spectrum CCMSLIB00001023716 for Domoic acid

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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
14277-97-5
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
C15H21NO6
311.136887392
O=C(O)CC1C(NCC1C(=CC=CC(C(=O)O)C)C)C(=O)O
VZFRNCSOCOPNDB-AOKDLOFSSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
312.145
1
f.daniel/160914_Irna_Psn_mzxml/Domoic_acid_100ugmL_2.mzXML;
MS2
GNPS-LIBRARY
Daniel Petras, ikoester, Lihini Aluwihare
positive
3.4787087496786993
0.7029455513576892
312.143
[M+H]+
5.950452196696841 ppm
-0.001857392000033542 Da