| SpectraBase Spectrum ID |
KK5TA67qS7t |
| Name |
TG 18:1_18:4_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
890.736340870 u |
| Formula |
C58H98O6 |
| InChI |
InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18-19,21-22,26-31,37,40,55H,4-8,10-11,13-17,20,23-25,32-36,38-39,41-54H2,1-3H3/b12-9-,21-18-,22-19-,29-26-,30-27-,31-28-,40-37- |
| InChIKey |
KLRDNKLFLJFWQE-XBXVMDCENA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)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 |
