| SpectraBase Compound ID | FAb0dBs2F1b |
|---|---|
| InChI | InChI=1S/C68H112O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-15-12-9-6-3)74-68(71)62-59-56-53-50-48-46-44-41-27-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24-25,27-29,31-32,34-35,37-38,40,42,45,47,65H,4-6,8-9,11-15,17,19-21,23,26,30,33,36,39,41,43-44,46,48-64H2,1-3H3/b10-7-,18-16-,24-22-,27-25-,29-28-,32-31-,35-34-,38-37-,42-40-,47-45- |
| InChIKey | AFQNDRHYXOAOBD-FWIQXFEFNA-N |
| Mol Weight | 1025.6 g/mol |
| Molecular Formula | C68H112O6 |
| Exact Mass | 1024.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4cOpHw0kh5Z |
|---|---|
| Name | TG 10:0_21:1_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1024.845891320 u |
| Formula | C68H112O6 |
| InChI | InChI=1S/C68H112O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-15-12-9-6-3)74-68(71)62-59-56-53-50-48-46-44-41-27-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24-25,27-29,31-32,34-35,37-38,40,42,45,47,65H,4-6,8-9,11-15,17,19-21,23,26,30,33,36,39,41,43-44,46,48-64H2,1-3H3/b10-7-,18-16-,24-22-,27-25-,29-28-,32-31-,35-34-,38-37-,42-40-,47-45- |
| InChIKey | AFQNDRHYXOAOBD-FWIQXFEFNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/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 |