| SpectraBase Compound ID | 4Xrw2pa7089 |
|---|---|
| InChI | InChI=1S/C70H112O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-44-25-23-20-17-14-11-8-5-2/h7,10,12,15-17,19-20,24-26,28-29,31-32,34-35,37-38,40-41,43-45,67H,4-6,8-9,11,13-14,18,21-23,27,30,33,36,39,42,46-66H2,1-3H3/b10-7-,15-12-,19-16-,20-17-,26-24-,29-28-,32-31-,35-34-,38-37-,41-40-,44-25-,45-43- |
| InChIKey | IROGOBFBHBHFGY-PMHQUGTMNA-N |
| Mol Weight | 1049.7 g/mol |
| Molecular Formula | C70H112O6 |
| Exact Mass | 1048.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K8a0d79uDH3 |
|---|---|
| Name | TG 13:1_18:2_36:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1048.845891320 u |
| Formula | C70H112O6 |
| InChI | InChI=1S/C70H112O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-44-25-23-20-17-14-11-8-5-2/h7,10,12,15-17,19-20,24-26,28-29,31-32,34-35,37-38,40-41,43-45,67H,4-6,8-9,11,13-14,18,21-23,27,30,33,36,39,42,46-66H2,1-3H3/b10-7-,15-12-,19-16-,20-17-,26-24-,29-28-,32-31-,35-34-,38-37-,41-40-,44-25-,45-43- |
| InChIKey | IROGOBFBHBHFGY-PMHQUGTMNA-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 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COC(=O)CCCCCCC\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 |