| SpectraBase Compound ID | KOpvk1hE5LL |
|---|---|
| InChI | InChI=1S/C47H90O5/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42-50-43-45(52-47(49)41-38-35-31-15-12-9-6-3)44-51-46(48)40-37-34-32-29-17-14-11-8-5-2/h20-21,45H,4-19,22-44H2,1-3H3/b21-20- |
| InChIKey | IJGQPRTVRCOORC-MRCUWXFGNA-N |
| Mol Weight | 735.2 g/mol |
| Molecular Formula | C47H90O5 |
| Exact Mass | 734.678826 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DC7GnUfAtvK |
|---|---|
| Name | TG O-22:1_10:0_12:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 734.678825993 u |
| Formula | C47H90O5 |
| InChI | InChI=1S/C47H90O5/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42-50-43-45(52-47(49)41-38-35-31-15-12-9-6-3)44-51-46(48)40-37-34-32-29-17-14-11-8-5-2/h20-21,45H,4-19,22-44H2,1-3H3/b21-20- |
| InChIKey | IJGQPRTVRCOORC-MRCUWXFGNA-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 | CCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |