| SpectraBase Spectrum ID |
6SXbGasrBDK |
| Name |
TG 17:0_18:4_32:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1056.908491578 u |
| Formula |
C70H120O6 |
| InChI |
InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-31,42,49,52,67H,4-6,9,12-15,18,21-24,27,29,32-41,43-48,50-51,53-66H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,42-26-,52-49- |
| InChIKey |
RKSAFYNXKZEOQN-YLFFXXPFNA-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 |
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |
