| SpectraBase Compound ID | 1f58AJVic02 |
|---|---|
| InChI | InChI=1S/C64H98O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-15-12-9-6-3)70-64(67)58-55-52-49-47-45-43-41-39-36-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-29,31-32,34-36,38-40,43,45,49,52,61H,4-6,9,12-15,20-21,26-27,30,33,37,41-42,44,46-48,50-51,53-60H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,29-28-,32-31-,35-34-,39-36-,40-38-,45-43-,52-49- |
| InChIKey | FRXMUZKXJKTRQJ-PWMRVGHQNA-N |
| Mol Weight | 963.5 g/mol |
| Molecular Formula | C64H98O6 |
| Exact Mass | 962.736341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2PXk3gyK8J6 |
|---|---|
| Name | TG 9:0_22:6_30:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 962.736340870 u |
| Formula | C64H98O6 |
| InChI | InChI=1S/C64H98O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-15-12-9-6-3)70-64(67)58-55-52-49-47-45-43-41-39-36-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-29,31-32,34-36,38-40,43,45,49,52,61H,4-6,9,12-15,20-21,26-27,30,33,37,41-42,44,46-48,50-51,53-60H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,29-28-,32-31-,35-34-,39-36-,40-38-,45-43-,52-49- |
| InChIKey | FRXMUZKXJKTRQJ-PWMRVGHQNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\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 |