| SpectraBase Spectrum ID |
CNeO2w49Mk1 |
| Name |
TG O-22:0_8:0_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.694476057 u |
| Formula |
C51H92O5 |
| InChI |
InChI=1S/C51H92O5/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-40-43-46-54-47-49(56-51(53)45-42-38-12-9-6-3)48-55-50(52)44-41-39-36-34-32-30-28-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,28,32,34,49H,4-7,9-10,12-15,17,19-21,23-27,29-31,33,35-48H2,1-3H3/b11-8-,18-16-,28-22-,34-32- |
| InChIKey |
CORMOSVFPFXVAX-OOBBKDJYNA-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 |
CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCC\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 |
