| SpectraBase Spectrum ID |
2jZE6rm3o1y |
| Name |
TG 16:0_16:3_30:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
994.892841514 u |
| Formula |
C65H118O6 |
| InChI |
InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-40-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2/h9,12,18,21,27-28,40,44,62H,4-8,10-11,13-17,19-20,22-26,29-39,41-43,45-61H2,1-3H3/b12-9-,21-18-,28-27-,44-40- |
| InChIKey |
RGUNKGFFCROOQK-YHBVPBANNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=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 |
