| SpectraBase Spectrum ID |
IW9stqzWYON |
| Name |
TG 8:0_17:1_30:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
888.720690805 u |
| Formula |
C58H96O6 |
| InChI |
InChI=1S/C58H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-12-9-6-3)64-58(61)52-49-46-43-41-39-36-22-20-18-16-14-11-8-5-2/h7,10,15,17,20-23,25-26,28-29,31-32,34-35,55H,4-6,8-9,11-14,16,18-19,24,27,30,33,36-54H2,1-3H3/b10-7-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,35-34- |
| InChIKey |
RUVLIXJRCHLQGM-CNPXJCAGNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC\C=C/C\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 |
