| SpectraBase Spectrum ID |
9JaM9S2t630 |
| Name |
TG 18:3_18:3_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
916.751990934 u |
| Formula |
C60H100O6 |
| InChI |
InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-22,26-29,31-32,57H,4-7,10,13-16,23-25,30,33-56H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,22-19-,29-28-,31-26-,32-27- |
| InChIKey |
KENMIUVMHYQLJK-WEIGISNSNA-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)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
