| SpectraBase Spectrum ID |
8jjej44kx06 |
| Name |
TG 11:0_18:5_38:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1062.955441771 u |
| Formula |
C70H126O6 |
| InChI |
InChI=1S/C70H126O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-18-15-12-9-6-3)76-70(73)64-61-58-55-52-50-48-45-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,45,50,52,58,61,67H,4-7,9-10,12-16,18-19,21-23,25-44,46-49,51,53-57,59-60,62-66H2,1-3H3/b11-8-,20-17-,45-24-,52-50-,61-58- |
| InChIKey |
HIVSFSSCEWFUGO-QIDSCQKUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)C\C=C/C\C=C/C\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 |
