| SpectraBase Spectrum ID |
Apc4xTINuht |
| Name |
TG 18:3_18:4_26:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
982.798941127 u |
| Formula |
C65H106O6 |
| InChI |
InChI=1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32-33,36-37,44,47,62H,4-7,10,13-16,19,23-24,28,31,34-35,38-43,45-46,48-61H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,30-29-,33-32-,36-26-,37-27-,47-44- |
| InChIKey |
DSNCVELXCGIGDM-AHVMQOSENA-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+Na]+ |
| SMILES |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |
