| SpectraBase Spectrum ID |
84C5s3Pt8gh |
| Name |
TG 8:0_16:4_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
758.548540097 u |
| Formula |
C49H74O6 |
| InChI |
InChI=1S/C49H74O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-37-34-32-30-27-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-22,24-25,27-30,33-34,36-37,46H,4-6,9,12-14,19-20,23,26,31-32,35,38-45H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,22-21-,25-24-,29-28-,30-27-,36-33-,37-34- |
| InChIKey |
YQVBJOCXQWDCKE-OLWOQHBKNA-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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\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 |
