SpectraBase Spectrum ID |
LGM7f0jHzHC |
Name |
TG O-20:0_18:0_22:6 |
Classification |
Glycerolipids [GL] |
Comments |
Ether-linked triacylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
948.850976701 u |
Formula |
C63H112O5 |
InChI |
InChI=1S/C63H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,32-33,38,41,47,50,61H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,34-37,39-40,42-46,48-49,51-60H2,1-3H3/b10-7-,19-16-,28-25-,33-32-,41-38-,50-47- |
InChIKey |
ITCAGFHMBYFRNP-HPACQJPENA-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 |
CCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |