SpectraBase Spectrum ID |
GHpgxiY1yMb |
Name |
TG 18:5_20:3_21:1 |
Classification |
Glycerolipids [GL] |
Comments |
Triacylglyceride |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
942.767640998 u |
Formula |
C62H102O6 |
InChI |
InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-30,33,39,42,48,51,59H,4-7,10,13-16,19,22-25,31-32,34-38,40-41,43-47,49-50,52-58H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-28-,33-27-,42-39-,51-48- |
InChIKey |
MGJCCCYXOFLREE-GLMONFJDNA-N |
Ion Polarity |
P |
Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
Precursor Ion |
[M+NH4]+ |
SMILES |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |