| SpectraBase Spectrum ID |
KXMPnO2I9Ah |
| Name |
TG O-12:0_8:0_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
670.553625478 u |
| Formula |
C43H74O5 |
| InChI |
InChI=1S/C43H74O5/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-28-31-33-36-42(44)47-40-41(48-43(45)37-34-30-12-9-6-3)39-46-38-35-32-29-27-18-16-14-11-8-5-2/h7,10,15,17,20-21,23-24,26,28,41H,4-6,8-9,11-14,16,18-19,22,25,27,29-40H2,1-3H3/b10-7-,17-15-,21-20-,24-23-,28-26- |
| InChIKey |
SZGVAILIYLVBRC-SDAQQHKRNA-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 |
CCCCCCCCCCCCOCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
