| SpectraBase Spectrum ID |
3MriRNBQZBW |
| Name |
TG 18:2_18:2_28:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1022.924141642 u |
| Formula |
C67H122O6 |
| InChI |
InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-39-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,38-39,64H,4-16,19,22-25,28-37,40-63H2,1-3H3/b20-17-,21-18-,38-26-,39-27- |
| InChIKey |
PSODHVBZCMZQFH-VBBUWOBVNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
