| SpectraBase Spectrum ID |
v6SgVj5MFW |
| Name |
TG 20:3_21:2_32:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1138.986741900 u |
| Formula |
C76H130O6 |
| InChI |
InChI=1S/C76H130O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-30,32-34,73H,4-6,8,11,13-15,17,22,24,26,31,35-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,30-27-,32-29-,34-33- |
| InChIKey |
MYQAGXMZHYFAEJ-GKVCKXFBNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCCCC\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 |
