| SpectraBase Spectrum ID |
2xrkz8uoTsi |
| Name |
TG 19:1_21:1_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
980.877191449 u |
| Formula |
C64H116O6 |
| InChI |
InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h19,22,28-32,35,61H,4-18,20-21,23-27,33-34,36-60H2,1-3H3/b22-19-,31-28-,32-29-,35-30- |
| InChIKey |
XHFBVDXORZYOMG-FIUAESQGNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
