| SpectraBase Compound ID | 3YGpfCU3cNv |
|---|---|
| InChI | InChI=1S/C71H108O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-51-69(72)73-64-56-58-70(5)63(60-64)52-53-65-67-55-54-66(62(4)50-48-49-61(2)3)71(67,6)59-57-68(65)70/h8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,52,61-62,64-68H,7,10,13,16,19,22,25,28,31,34,37,40,43-51,53-60H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | PCGRWDZDZIMJKT-VDXRYUBWNA-N |
| Mol Weight | 993.6 g/mol |
| Molecular Formula | C71H108O2 |
| Exact Mass | 992.834933 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CL8L2BjeNUs |
|---|---|
| Name | CE 44:12 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 992.834932716 u |
| Formula | C71H108O2 |
| InChI | InChI=1S/C71H108O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-51-69(72)73-64-56-58-70(5)63(60-64)52-53-65-67-55-54-66(62(4)50-48-49-61(2)3)71(67,6)59-57-68(65)70/h8-9,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,52,61-62,64-68H,7,10,13,16,19,22,25,28,31,34,37,40,43-51,53-60H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | PCGRWDZDZIMJKT-VDXRYUBWNA-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/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |