| SpectraBase Compound ID | CWTjYmgYIYR |
|---|---|
| InChI | InChI=1S/C65H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,40,42-43,45,49,51-52,54,62H,4-6,13-15,22-24,30-31,37-39,41,44,46-48,50,53,55-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,45-42-,52-49-,54-51- |
| InChIKey | KATOSKFNSQIINS-HLWZFIATNA-N |
| Mol Weight | 973.5 g/mol |
| Molecular Formula | C65H96O6 |
| Exact Mass | 972.720691 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 59qTLLp2ET1 |
|---|---|
| Name | TG 18:5_22:4_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 972.720690805 u |
| Formula | C65H96O6 |
| InChI | InChI=1S/C65H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,40,42-43,45,49,51-52,54,62H,4-6,13-15,22-24,30-31,37-39,41,44,46-48,50,53,55-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,45-42-,52-49-,54-51- |
| InChIKey | KATOSKFNSQIINS-HLWZFIATNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)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 |