| SpectraBase Spectrum ID |
AaUjMSN5rev |
| Name |
TG O-12:0_16:3_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
750.616225735 u |
| Formula |
C49H82O5 |
| InChI |
InChI=1S/C49H82O5/c1-4-7-10-13-16-19-22-24-25-27-28-30-33-36-39-42-48(50)53-46-47(45-52-44-41-38-35-32-21-18-15-12-9-6-3)54-49(51)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,47H,4-6,9,12-15,18,21-23,27,31-46H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-24-,29-26-,30-28- |
| InChIKey |
VKMUNWWAROYOHF-LEVCYOPANA-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 |
CCCCCCCCCCCCOCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
