| SpectraBase Spectrum ID |
LUuzfaRWFE |
| Name |
TG 9:0_28:6_37:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1159.049342158 u |
| Formula |
C77H138O6 |
| InChI |
InChI=1S/C77H138O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-15-12-9-6-3)83-77(80)71-68-65-62-60-58-56-54-52-50-48-46-43-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,29,31,43,46,50,52,74H,4-7,9-10,12-16,18,20-22,24,26-28,30,32-42,44-45,47-49,51,53-73H2,1-3H3/b11-8-,19-17-,25-23-,31-29-,46-43-,52-50- |
| InChIKey |
NCDBMXMRKHCKBT-UELUJVGVNA-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+Na]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\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 |
