| SpectraBase Compound ID | Id02y29aINZ |
|---|---|
| InChI | InChI=1S/C66H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-66(69)71-64(62-67)63-70-65(68)60-58-56-54-52-50-48-46-44-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26-27,29-30,32-33,35-36,38-39,41-42,45,47,51,53,64,67H,3-4,6,8-10,12,15,18,21,25,28,31,34,37,40,43-44,46,48-50,52,54-63H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,47-45-,53-51- |
| InChIKey | IKDRRINBGZCVTM-RRQGXWQLNA-N |
| Mol Weight | 975.5 g/mol |
| Molecular Formula | C66H102O5 |
| Exact Mass | 974.772726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HCERIccNIVq |
|---|---|
| Name | DG 21:2_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 974.772726379 u |
| Formula | C66H102O5 |
| InChI | InChI=1S/C66H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-66(69)71-64(62-67)63-70-65(68)60-58-56-54-52-50-48-46-44-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26-27,29-30,32-33,35-36,38-39,41-42,45,47,51,53,64,67H,3-4,6,8-10,12,15,18,21,25,28,31,34,37,40,43-44,46,48-50,52,54-63H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,47-45-,53-51- |
| InChIKey | IKDRRINBGZCVTM-RRQGXWQLNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCCCC(=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/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 |