| SpectraBase Spectrum ID |
JXqxYQ3IYh |
| Name |
TG O-22:5_10:0_12:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
726.616225735 u |
| Formula |
C47H82O5 |
| InChI |
InChI=1S/C47H82O5/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42-50-43-45(52-47(49)41-38-35-31-15-12-9-6-3)44-51-46(48)40-37-34-32-29-17-14-11-8-5-2/h7,10,16,18,20-21,23-24,26-27,45H,4-6,8-9,11-15,17,19,22,25,28-44H2,1-3H3/b10-7-,18-16-,21-20-,24-23-,27-26- |
| InChIKey |
ZQPVIJVSOTVSPY-RXCCYYBTNA-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 |
CCCCCCCCCCCC(=O)OCC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
