SpectraBase Compound ID | IpzTAVZQT8c |
---|---|
InChI | InChI=1S/C67H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,34-35,38-40,42-44,47,53,56,64H,4-6,13-15,22-24,30,33,36-37,41,45-46,48-52,54-55,57-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,38-27-,42-39-,43-40-,47-44-,56-53- |
InChIKey | UHACXLHSVDDFGQ-HHPKQFNZNA-N |
Mol Weight | 1001.5 g/mol |
Molecular Formula | C67H100O6 |
Exact Mass | 1000.751991 g/mol |
SpectraBase Spectrum ID | 1IoqFjhB8tw |
---|---|
Name | TG 18:5_20:4_26:6 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1000.751990934 u |
Formula | C67H100O6 |
InChI | InChI=1S/C67H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,34-35,38-40,42-44,47,53,56,64H,4-6,13-15,22-24,30,33,36-37,41,45-46,48-52,54-55,57-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,38-27-,42-39-,43-40-,47-44-,56-53- |
InChIKey | UHACXLHSVDDFGQ-HHPKQFNZNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |