| SpectraBase Compound ID | BHWtnFV5jfM |
|---|---|
| InChI | InChI=1S/C61H118O5/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h15,18,59H,4-14,16-17,19-58H2,1-3H3/b18-15- |
| InChIKey | AGPDWWGRCWERDY-SDXDJHTJNA-N |
| Mol Weight | 931.6 g/mol |
| Molecular Formula | C61H118O5 |
| Exact Mass | 930.897927 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AI0VLBrBPoH |
|---|---|
| Name | TG O-14:1_22:0_22:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 930.897926895 u |
| Formula | C61H118O5 |
| InChI | InChI=1S/C61H118O5/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h15,18,59H,4-14,16-17,19-58H2,1-3H3/b18-15- |
| InChIKey | AGPDWWGRCWERDY-SDXDJHTJNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |