| SpectraBase Spectrum ID |
VbU6FpgPVt |
| Name |
TG 9:0_31:0_32:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1135.049342158 u |
| Formula |
C75H138O6 |
| InChI |
InChI=1S/C75H138O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-57-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-15-12-9-6-3)81-75(78)69-66-63-60-58-56-54-52-50-48-46-44-42-39-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,28,30,72H,4-6,8-9,11-15,17,19-21,23,25-27,29,31-71H2,1-3H3/b10-7-,18-16-,24-22-,30-28- |
| InChIKey |
LJIYHRYOHWVPAS-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+Na]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC\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 |
