| SpectraBase Spectrum ID |
46XgGSkI5c3 |
| Name |
TG 13:0_18:5_35:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1048.939791707 u |
| Formula |
C69H124O6 |
| InChI |
InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-46-43-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,43,48,51,57,60,66H,4-7,9-10,12-16,18-19,21-24,26-42,44-47,49-50,52-56,58-59,61-65H2,1-3H3/b11-8-,20-17-,43-25-,51-48-,60-57- |
| InChIKey |
APXLKLSHNMKIGK-BZHJQHKYNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)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 |
