| SpectraBase Spectrum ID |
CK20EfL7n2l |
| Name |
TG 8:0_21:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.689390676 u |
| Formula |
C54H92O6 |
| InChI |
InChI=1S/C54H92O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-30-32-34-36-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-12-9-6-3)60-54(57)48-45-42-39-37-35-33-31-28-26-24-22-20-18-16-14-11-8-5-2/h7,10,15,17,21,23,27,29,32,34,38,41,51H,4-6,8-9,11-14,16,18-20,22,24-26,28,30-31,33,35-37,39-40,42-50H2,1-3H3/b10-7-,17-15-,23-21-,29-27-,34-32-,41-38- |
| InChIKey |
CAMCQFQVWSBKJH-CVURSLATNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CC\C=C/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 |
