| SpectraBase Compound ID | ILsoHdRbftZ |
|---|---|
| InChI | InChI=1S/C73H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-44-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,36-37,39-40,42-43,60,62,66-68,70-73,75-76,78-80H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35,38,41,44-59,61,63-65H2,1-2H3,(H,74,77)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,62-60+ |
| InChIKey | QOWIMGVZOAOESJ-WWZBUJDKNA-N |
| Mol Weight | 1142.8 g/mol |
| Molecular Formula | C73H123NO8 |
| Exact Mass | 1141.92487 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GMULfj626gM |
|---|---|
| Name | HexCer 25:1;2O/42:10 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1141.924869917 u |
| Formula | C73H123NO8 |
| InChI | InChI=1S/C73H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-44-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,36-37,39-40,42-43,60,62,66-68,70-73,75-76,78-80H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35,38,41,44-59,61,63-65H2,1-2H3,(H,74,77)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,62-60+ |
| InChIKey | QOWIMGVZOAOESJ-WWZBUJDKNA-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCC\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 |