| SpectraBase Spectrum ID |
5IvJMG3wahd |
| Name |
TG 8:0_12:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
656.501589904 u |
| Formula |
C41H68O6 |
| InChI |
InChI=1S/C41H68O6/c1-4-7-10-13-15-17-18-19-20-21-22-24-25-28-31-34-40(43)46-37-38(36-45-39(42)33-30-27-12-9-6-3)47-41(44)35-32-29-26-23-16-14-11-8-5-2/h7,10,15,17,19-20,22,24,28,31,38H,4-6,8-9,11-14,16,18,21,23,25-27,29-30,32-37H2,1-3H3/b10-7-,17-15-,20-19-,24-22-,31-28- |
| InChIKey |
BKESASRSKKVTPB-AFDFUFQWNA-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 |
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=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 |
