| SpectraBase Spectrum ID |
9COGwPCtg17 |
| Name |
TG 17:2_22:5_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1044.814591192 u |
| Formula |
C70H108O6 |
| InChI |
InChI=1S/C70H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-41-38-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-29,32-33,35-36,38-41,45-46,48-49,67H,4-6,9,12-14,21-23,30-31,34,37,42-44,47,50-66H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,33-32-,36-35-,40-39-,41-38-,48-45-,49-46- |
| InChIKey |
NWGVNEFGVCGKKM-GQCIVVSDNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
