| SpectraBase Compound ID | 1YTlw705OS8 |
|---|---|
| InChI | InChI=1S/C61H100O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-56-61(64)66-59(57-62)58-65-60(63)55-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29-30,34,36,40,42,46,48,59,62H,3-4,6,8-10,12,14-15,20-21,26-28,31-33,35,37-39,41,43-45,47,49-58H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,30-29-,36-34-,42-40-,48-46- |
| InChIKey | MNNSDSDUQFDPFA-UDBAIZSSNA-N |
| Mol Weight | 913.5 g/mol |
| Molecular Formula | C61H100O5 |
| Exact Mass | 912.757076 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | tN96CdjUpz |
|---|---|
| Name | DG 28:2_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 912.757076315 u |
| Formula | C61H100O5 |
| InChI | InChI=1S/C61H100O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-56-61(64)66-59(57-62)58-65-60(63)55-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29-30,34,36,40,42,46,48,59,62H,3-4,6,8-10,12,14-15,20-21,26-28,31-33,35,37-39,41,43-45,47,49-58H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,30-29-,36-34-,42-40-,48-46- |
| InChIKey | MNNSDSDUQFDPFA-UDBAIZSSNA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC\C=C/C\C=C/C\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 |