| SpectraBase Compound ID | HtTficcEWWI |
|---|---|
| InChI | InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h27,29,58H,4-26,28,30-57H2,1-3H3/b29-27- |
| InChIKey | HFRVKBYDONJIOK-OHYPFYFLNA-N |
| Mol Weight | 945.6 g/mol |
| Molecular Formula | C61H116O6 |
| Exact Mass | 944.877191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BWon2YdiZsg |
|---|---|
| Name | TG 16:0_21:0_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 944.877191449 u |
| Formula | C61H116O6 |
| InChI | InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h27,29,58H,4-26,28,30-57H2,1-3H3/b29-27- |
| InChIKey | HFRVKBYDONJIOK-OHYPFYFLNA-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |