| SpectraBase Spectrum ID |
G5YcKpA1SNR |
| Name |
TG 8:0_18:5_26:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
842.642440483 u |
| Formula |
C55H86O6 |
| InChI |
InChI=1S/C55H86O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-32-33-35-37-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-12-9-6-3)61-55(58)49-46-43-40-38-36-34-31-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-23,25-26,28-29,31,36,38,43,46,52H,4-6,9,12-14,19-20,24,27,30,32-35,37,39-42,44-45,47-51H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,26-25-,29-28-,31-22-,38-36-,46-43- |
| InChIKey |
KOLDUGBRHZSCQD-HEFNGIBXNA-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)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |
