| SpectraBase Spectrum ID |
pMKaAudO3i |
| Name |
TG 8:0_9:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.501589904 u |
| Formula |
C42H68O6 |
| InChI |
InChI=1S/C42H68O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-27-30-32-35-41(44)47-38-39(37-46-40(43)34-31-28-12-9-6-3)48-42(45)36-33-29-14-11-8-5-2/h7,10,15-16,18-19,21-22,24-25,27,30,39H,4-6,8-9,11-14,17,20,23,26,28-29,31-38H2,1-3H3/b10-7-,16-15-,19-18-,22-21-,25-24-,30-27- |
| InChIKey |
NFSFMSFGVLDVNH-ZYWLPPJPNA-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 |
CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CC\C=C/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 |
