| SpectraBase Compound ID | GXLAgYaUgfU |
|---|---|
| InChI | InChI=1S/C63H109NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-57(66)56(55-71-63-62(70)61(69)60(68)58(54-65)72-63)64-59(67)53-51-49-47-45-43-41-39-37-34-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,34,37,41-44,47,49-50,52,56-58,60-63,65-66,68-70H,3-5,7,9-11,13,15-17,19,21-33,35-36,38-40,45-46,48,51,53-55H2,1-2H3,(H,64,67)/b8-6-,14-12-,20-18-,37-34-,43-41-,44-42+,49-47-,52-50+ |
| InChIKey | MBXHCMGAVHKFHT-MJVQMEEHNA-N |
| Mol Weight | 1008.6 g/mol |
| Molecular Formula | C63H109NO8 |
| Exact Mass | 1007.815319 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FOrCMfzRRlj |
|---|---|
| Name | HexCer 35:2;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1007.815319466 u |
| Formula | C63H109NO8 |
| InChI | InChI=1S/C63H109NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-57(66)56(55-71-63-62(70)61(69)60(68)58(54-65)72-63)64-59(67)53-51-49-47-45-43-41-39-37-34-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,34,37,41-44,47,49-50,52,56-58,60-63,65-66,68-70H,3-5,7,9-11,13,15-17,19,21-33,35-36,38-40,45-46,48,51,53-55H2,1-2H3,(H,64,67)/b8-6-,14-12-,20-18-,37-34-,43-41-,44-42+,49-47-,52-50+ |
| InChIKey | MBXHCMGAVHKFHT-MJVQMEEHNA-N |
| Ion Polarity | N |
| 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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\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 |