| SpectraBase Compound ID | H3Dns29LRf3 |
|---|---|
| InChI | InChI=1S/C60H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-32,35,38-39,42,44,47-48,51,57H,4-6,9,12-15,18,21-24,27,29,33-34,36-37,40-41,43,45-46,49-50,52-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,32-26-,38-35-,42-39-,47-44-,51-48- |
| InChIKey | VKGPOBIMPWCBJJ-VOUDIFESNA-N |
| Mol Weight | 911.4 g/mol |
| Molecular Formula | C60H94O6 |
| Exact Mass | 910.705041 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EYeoZbSKwKT |
|---|---|
| Name | TG 17:0_18:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 910.705040741 u |
| Formula | C60H94O6 |
| InChI | InChI=1S/C60H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-32,35,38-39,42,44,47-48,51,57H,4-6,9,12-15,18,21-24,27,29,33-34,36-37,40-41,43,45-46,49-50,52-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,32-26-,38-35-,42-39-,47-44-,51-48- |
| InChIKey | VKGPOBIMPWCBJJ-VOUDIFESNA-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 | CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |