| SpectraBase Spectrum ID |
9mAkj8pwuFh |
| Name |
TG 8:0_8:0_34:9 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
816.626790419 u |
| Formula |
C53H84O6 |
| InChI |
InChI=1S/C53H84O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-43-46-52(55)58-49-50(59-53(56)47-44-40-12-9-6-3)48-57-51(54)45-42-39-11-8-5-2/h7,10,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,50H,4-6,8-9,11-13,16,19,22,25,28,31,34,37-49H2,1-3H3/b10-7-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35- |
| InChIKey |
VMMSLIPGPYUXCT-LGWNAXOANA-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)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
