| SpectraBase Spectrum ID |
6uugNTQ58o5 |
| Name |
TG O-16:2_8:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.537975413 u |
| Formula |
C43H72O5 |
| InChI |
InChI=1S/C43H72O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-32-35-38-46-39-41(48-43(45)37-34-30-12-9-6-3)40-47-42(44)36-33-31-28-26-24-22-20-18-16-14-11-8-5-2/h8,10-11,13,16-19,22,24,28,31,41H,4-7,9,12,14-15,20-21,23,25-27,29-30,32-40H2,1-3H3/b11-8-,13-10-,18-16-,19-17-,24-22-,31-28- |
| InChIKey |
XCPXKCXTIAHRIM-QLVUJWIXNA-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(COCCCCCCCC\C=C/C\C=C/CCC)COC(=O)CC\C=C/C\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 |
