| SpectraBase Spectrum ID |
FmJriWEl8tH |
| Name |
TG O-18:5_8:0_18:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
722.584925607 u |
| Formula |
C47H78O5 |
| InChI |
InChI=1S/C47H78O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-39-42-50-43-45(52-47(49)41-38-34-12-9-6-3)44-51-46(48)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7,10,15-18,21-24,27,29,33,36,45H,4-6,8-9,11-14,19-20,25-26,28,30-32,34-35,37-44H2,1-3H3/b10-7-,17-15-,18-16-,23-21-,24-22-,29-27-,36-33- |
| InChIKey |
OZYRYNMDBWNASD-APYWVSDZNA-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 |
CCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
