| SpectraBase Compound ID | LLQd2YrhVBi |
|---|---|
| InChI | InChI=1S/C68H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h27,29-33,65H,4-26,28,34-64H2,1-3H3/b30-27-,32-29-,33-31- |
| InChIKey | MXXNDDPQRHWLTD-ZLJXDBHINA-N |
| Mol Weight | 1039.7 g/mol |
| Molecular Formula | C68H126O6 |
| Exact Mass | 1038.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GpStfEE2rTb |
|---|---|
| Name | TG 20:1_21:1_24:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1038.955441771 u |
| Formula | C68H126O6 |
| InChI | InChI=1S/C68H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h27,29-33,65H,4-26,28,34-64H2,1-3H3/b30-27-,32-29-,33-31- |
| InChIKey | MXXNDDPQRHWLTD-ZLJXDBHINA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |