| SpectraBase Spectrum ID |
AlsXonkEiJL |
| Name |
TG 9:0_27:0_34:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1107.018042029 u |
| Formula |
C73H134O6 |
| InChI |
InChI=1S/C73H134O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-15-12-9-6-3)79-73(76)67-64-61-58-56-54-52-50-48-46-44-41-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,28,30,70H,4-6,8-9,11-15,17,19-21,23,25-27,29,31-69H2,1-3H3/b10-7-,18-16-,24-22-,30-28- |
| InChIKey |
HINUMNTXCKTEGB-NCWYVWSXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC\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 |
