| SpectraBase Compound ID | 1IMMLoGEO8W |
|---|---|
| InChI | InChI=1S/C69H132O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-40-41-43-45-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-46-44-42-39-31-29-27-25-23-20-17-14-11-8-5-2/h28,30,66H,4-27,29,31-65H2,1-3H3/b30-28- |
| InChIKey | RLJGUMSGMSKLAS-HYOGKJQXNA-N |
| Mol Weight | 1057.8 g/mol |
| Molecular Formula | C69H132O6 |
| Exact Mass | 1057.002392 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8qzjDLG38mp |
|---|---|
| Name | TG 13:0_23:0_30:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1057.002391964 u |
| Formula | C69H132O6 |
| InChI | InChI=1S/C69H132O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-40-41-43-45-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-46-44-42-39-31-29-27-25-23-20-17-14-11-8-5-2/h28,30,66H,4-27,29,31-65H2,1-3H3/b30-28- |
| InChIKey | RLJGUMSGMSKLAS-HYOGKJQXNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |