| SpectraBase Spectrum ID |
3ZMTUzqKp1s |
| Name |
TG 9:0_11:0_28:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
796.658090548 u |
| Formula |
C51H88O6 |
| InChI |
InChI=1S/C51H88O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-15-12-9-6-3)57-51(54)45-42-39-35-17-14-11-8-5-2/h7,10,16,18,20-21,23-24,26-27,48H,4-6,8-9,11-15,17,19,22,25,28-47H2,1-3H3/b10-7-,18-16-,21-20-,24-23-,27-26- |
| InChIKey |
IVGDULFXANGHKU-RXCCYYBTNA-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 |
CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCC\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 |
