| SpectraBase Spectrum ID |
C2TgNR9rU6Q |
| Name |
TG 8:0_24:3_28:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
956.783291063 u |
| Formula |
C63H104O6 |
| InChI |
InChI=1S/C63H104O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-30-31-32-34-35-37-39-41-43-45-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-12-9-6-3)69-63(66)57-54-51-48-46-44-42-40-38-36-33-28-26-24-22-20-18-16-14-11-8-5-2/h7,10,15,17,20-23,26-29,31-32,35-38,60H,4-6,8-9,11-14,16,18-19,24-25,30,33-34,39-59H2,1-3H3/b10-7-,17-15-,22-20-,23-21-,28-26-,29-27-,32-31-,37-35-,38-36- |
| InChIKey |
XVXFYGKLKWCESD-NQIYOGSINA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCC\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 |
