| SpectraBase Compound ID | Felod2JLJPS |
|---|---|
| InChI | InChI=1S/C75H133NO10/c1-3-5-7-9-11-13-15-16-17-18-30-34-37-40-43-47-51-55-59-63-71(80)84-64-60-56-52-48-44-41-38-35-32-29-27-25-23-21-19-20-22-24-26-28-31-33-36-39-42-46-50-54-58-62-70(79)76-67(66-85-75-74(83)73(82)72(81)69(65-77)86-75)68(78)61-57-53-49-45-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,21,25,27,45,57,61,67-69,72-75,77-78,81-83H,3-5,7,9-10,12,15,18,20,22-24,26,28-44,46-56,58-60,62-66H2,1-2H3,(H,76,79)/b8-6+,13-11-,17-16-,21-19-,27-25-,45-14+,61-57+ |
| InChIKey | JMKXJIOTEAQAJI-RQCBIALCNA-N |
| Mol Weight | 1208.9 g/mol |
| Molecular Formula | C75H133NO10 |
| Exact Mass | 1207.992949 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JPNyUqpAani |
|---|---|
| Name | HexCer 47:5;3O(FA 22:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1207.992949477 u |
| Formula | C75H133NO10 |
| InChI | InChI=1S/C75H133NO10/c1-3-5-7-9-11-13-15-16-17-18-30-34-37-40-43-47-51-55-59-63-71(80)84-64-60-56-52-48-44-41-38-35-32-29-27-25-23-21-19-20-22-24-26-28-31-33-36-39-42-46-50-54-58-62-70(79)76-67(66-85-75-74(83)73(82)72(81)69(65-77)86-75)68(78)61-57-53-49-45-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,21,25,27,45,57,61,67-69,72-75,77-78,81-83H,3-5,7,9-10,12,15,18,20,22-24,26,28-44,46-56,58-60,62-66H2,1-2H3,(H,76,79)/b8-6+,13-11-,17-16-,21-19-,27-25-,45-14+,61-57+ |
| InChIKey | JMKXJIOTEAQAJI-RQCBIALCNA-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+HCOO]- |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |