| SpectraBase Spectrum ID |
4DCRSEdvOlk |
| Name |
TG 10:0_18:4_36:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1016.877191449 u |
| Formula |
C67H116O6 |
| InChI |
InChI=1S/C67H116O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-15-12-9-6-3)73-67(70)61-58-55-52-49-47-45-42-23-21-19-17-14-11-8-5-2/h8,11,17,19-20,22-23,25-26,28-29,42,47,49,64H,4-7,9-10,12-16,18,21,24,27,30-41,43-46,48,50-63H2,1-3H3/b11-8-,19-17-,22-20-,26-25-,29-28-,42-23-,49-47- |
| InChIKey |
BXNKPBMZILLWGV-VEMKXOTINA-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 |
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)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 |
