| SpectraBase Compound ID | Ag77bvMZKvX |
|---|---|
| InChI | InChI=1S/C70H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-45-43-41-38-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,34-35,37-39,43,45,49,52,67H,4-6,9,13-14,18,21-23,28-29,33,36,40-42,44,46-48,50-51,53-66H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,38-31-,39-37-,45-43-,52-49- |
| InChIKey | VIFGAGNMPZRZRS-FRJNXFFRNA-N |
| Mol Weight | 1047.6 g/mol |
| Molecular Formula | C70H110O6 |
| Exact Mass | 1046.830241 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3Us09ZFoDUW |
|---|---|
| Name | TG 13:1_24:6_30:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1046.830241256 u |
| Formula | C70H110O6 |
| InChI | InChI=1S/C70H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-45-43-41-38-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,34-35,37-39,43,45,49,52,67H,4-6,9,13-14,18,21-23,28-29,33,36,40-42,44,46-48,50-51,53-66H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,38-31-,39-37-,45-43-,52-49- |
| InChIKey | VIFGAGNMPZRZRS-FRJNXFFRNA-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 | CCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |