| SpectraBase Spectrum ID |
AVaQS5Cx8lZ |
| Name |
TG O-18:5_10:0_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
780.663175929 u |
| Formula |
C51H88O5 |
| InChI |
InChI=1S/C51H88O5/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-33-36-38-41-44-50(52)55-48-49(56-51(53)45-42-39-35-15-12-9-6-3)47-54-46-43-40-37-34-32-30-28-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,22-25,30,32,37,40,49H,4-7,9-10,12-16,18,20-21,26-29,31,33-36,38-39,41-48H2,1-3H3/b11-8-,19-17-,24-22-,25-23-,32-30-,40-37- |
| InChIKey |
ZZLKOEPGZOVFIY-SXRFPGBJNA-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 |
CCCCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
