| SpectraBase Spectrum ID |
DTXco8TbG8M |
| Name |
TG 8:0_18:5_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
750.579840226 u |
| Formula |
C48H78O6 |
| InChI |
InChI=1S/C48H78O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-12-9-6-3)54-48(51)42-39-36-33-31-29-27-24-22-20-18-16-14-11-8-5-2/h8,11,16-19,22-25,29,31,36,39,45H,4-7,9-10,12-15,20-21,26-28,30,32-35,37-38,40-44H2,1-3H3/b11-8-,18-16-,19-17-,24-22-,25-23-,31-29-,39-36- |
| InChIKey |
SAEBNNGBCXWHPQ-RGWMBRMTNA-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)CCCCCCC\C=C/C\C=C/CCCCCC)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 |
