| SpectraBase Spectrum ID |
94arsjHp3fO |
| Name |
TG 9:0_18:5_22:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.595490290 u |
| Formula |
C52H80O6 |
| InChI |
InChI=1S/C52H80O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-29-30-32-34-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-15-12-9-6-3)58-52(55)46-43-40-37-35-33-31-28-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-28,30,32-33,35,40,43,49H,4-6,9,12-15,20-21,25,29,31,34,36-39,41-42,44-48H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,28-23-,32-30-,35-33-,43-40- |
| InChIKey |
SHQUUTAAEQQIFZ-VXJJFZLCNA-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 |
CCCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
