| SpectraBase Spectrum ID |
2wR1sY4sDTK |
| Name |
TG 11:0_18:5_36:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1030.892841514 u |
| Formula |
C68H118O6 |
| InChI |
InChI=1S/C68H118O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-18-15-12-9-6-3)74-68(71)62-59-56-53-50-48-46-43-24-22-20-17-14-11-8-5-2/h8,11,17,20-21,23-24,26-27,43,48,50,56,59,65H,4-7,9-10,12-16,18-19,22,25,28-42,44-47,49,51-55,57-58,60-64H2,1-3H3/b11-8-,20-17-,23-21-,27-26-,43-24-,50-48-,59-56- |
| InChIKey |
KMZFZLPFBWFNPU-GBJCNAFUNA-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)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)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 |
