| SpectraBase Spectrum ID |
4dXedQgJ0s4 |
| Name |
TG 9:0_10:0_22:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
698.548540097 u |
| Formula |
C44H74O6 |
| InChI |
InChI=1S/C44H74O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-15-12-9-6-3)50-44(47)38-35-32-28-14-11-8-5-2/h7,10,16-17,19-20,22-23,25-26,41H,4-6,8-9,11-15,18,21,24,27-40H2,1-3H3/b10-7-,17-16-,20-19-,23-22-,26-25- |
| InChIKey |
YNJQMAAHCDKJDD-XMNJDFOWNA-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 |
CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCC\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 |
