| SpectraBase Spectrum ID |
KJVKzxivy7j |
| Name |
TG 13:1_18:5_31:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
990.861541385 u |
| Formula |
C65H114O6 |
| InChI |
InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-42-39-25-23-20-17-14-11-8-5-2/h8,11-12,15,17,20,25,39,44,47,53,56,62H,4-7,9-10,13-14,16,18-19,21-24,26-38,40-43,45-46,48-52,54-55,57-61H2,1-3H3/b11-8-,15-12-,20-17-,39-25-,47-44-,56-53- |
| InChIKey |
QYPZBTVGGFIBES-HZYKEJIWNA-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)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)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 |
