| SpectraBase Spectrum ID |
1M2cscPLWby |
| Name |
TG 13:1_24:5_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
964.751990934 u |
| Formula |
C64H100O6 |
| InChI |
InChI=1S/C64H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-33,36-39,42,45,61H,4-6,9,13-14,18,21-23,28-29,34-35,40-41,43-44,46-60H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,38-36-,39-37-,45-42- |
| InChIKey |
GRTUIMWDYLTSDE-HTHOQAAENA-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 |
CCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
