| SpectraBase Spectrum ID |
2rxik7LYeHB |
| Name |
TG 16:3_17:1_24:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
918.767640998 u |
| Formula |
C60H102O6 |
| InChI |
InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h9,12,18,21-23,25-26,28-29,31-32,34,37,57H,4-8,10-11,13-17,19-20,24,27,30,33,35-36,38-56H2,1-3H3/b12-9-,21-18-,25-22-,26-23-,29-28-,32-31-,37-34- |
| InChIKey |
PCQOODXBZQGEFZ-GDQKDECDNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)COC(=O)CCCCC\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 |
