| SpectraBase Compound ID | G7c8A8VYBf3 |
|---|---|
| InChI | InChI=1S/C67H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-36-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-38-35-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-32,34-36,38,41,44,50,53,64H,4-6,13-15,22-24,29-30,33,37,39-40,42-43,45-49,51-52,54-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,36-34-,38-35-,44-41-,53-50- |
| InChIKey | SDKCJOAFUGGIPT-ZBFPXWIHNA-N |
| Mol Weight | 1005.6 g/mol |
| Molecular Formula | C67H104O6 |
| Exact Mass | 1004.783291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IuwqyBF0XZj |
|---|---|
| Name | TG 16:4_22:4_26:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1004.783291063 u |
| Formula | C67H104O6 |
| InChI | InChI=1S/C67H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-36-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-38-35-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-32,34-36,38,41,44,50,53,64H,4-6,13-15,22-24,29-30,33,37,39-40,42-43,45-49,51-52,54-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,36-34-,38-35-,44-41-,53-50- |
| InChIKey | SDKCJOAFUGGIPT-ZBFPXWIHNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\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 |