| SpectraBase Spectrum ID |
HHGqgQxGsgK |
| Name |
TG 9:0_18:0_34:8 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
972.814591192 u |
| Formula |
C64H108O6 |
| InChI |
InChI=1S/C64H108O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-15-12-9-6-3)70-64(67)58-55-52-49-47-45-43-40-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,26-27,29-30,32-33,35-36,38-39,61H,4-6,8-9,11-15,17,19-21,23,25,28,31,34,37,40-60H2,1-3H3/b10-7-,18-16-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38- |
| InChIKey |
KSXAYZYMPLQLCH-WKTVYJHFNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\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 |
