| SpectraBase Spectrum ID |
KfaVL07ZVwj |
| Name |
TG O-16:2_8:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
694.553625478 u |
| Formula |
C45H74O5 |
| InChI |
InChI=1S/C45H74O5/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-33-35-38-44(46)49-42-43(50-45(47)39-36-32-12-9-6-3)41-48-40-37-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h7,10-11,14-15,17-18,20-21,23,26,28,33,35,43H,4-6,8-9,12-13,16,19,22,24-25,27,29-32,34,36-42H2,1-3H3/b10-7-,14-11-,17-15-,20-18-,23-21-,28-26-,35-33- |
| InChIKey |
JVWINYCMQFLZJW-WPPIACDENA-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)C\C=C/C\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 |
