| SpectraBase Compound ID | Kdm3aQIv2xn |
|---|---|
| InChI | InChI=1S/C83H149NO10/c1-3-5-7-9-11-13-15-16-17-18-38-42-45-48-51-55-59-63-67-71-79(88)92-72-68-64-60-56-52-49-46-43-40-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-39-41-44-47-50-54-58-62-66-70-78(87)84-75(74-93-83-82(91)81(90)80(89)77(73-85)94-83)76(86)69-65-61-57-53-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,21,25,27,53,65,69,75-77,80-83,85-86,89-91H,3-5,7,9-10,12,15,18,20,22-24,26,28-52,54-64,66-68,70-74H2,1-2H3,(H,84,87)/b8-6+,13-11-,17-16-,21-19-,27-25-,53-14+,69-65+ |
| InChIKey | ZWQOSRKKBINLEL-DTFXNILVNA-N |
| Mol Weight | 1321.1 g/mol |
| Molecular Formula | C83H149NO10 |
| Exact Mass | 1320.11815 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EtqZhWaa4w5 |
|---|---|
| Name | HexCer 55:5;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 | 1320.118149992 u |
| Formula | C83H149NO10 |
| InChI | InChI=1S/C83H149NO10/c1-3-5-7-9-11-13-15-16-17-18-38-42-45-48-51-55-59-63-67-71-79(88)92-72-68-64-60-56-52-49-46-43-40-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-39-41-44-47-50-54-58-62-66-70-78(87)84-75(74-93-83-82(91)81(90)80(89)77(73-85)94-83)76(86)69-65-61-57-53-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,21,25,27,53,65,69,75-77,80-83,85-86,89-91H,3-5,7,9-10,12,15,18,20,22-24,26,28-52,54-64,66-68,70-74H2,1-2H3,(H,84,87)/b8-6+,13-11-,17-16-,21-19-,27-25-,53-14+,69-65+ |
| InChIKey | ZWQOSRKKBINLEL-DTFXNILVNA-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 | CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=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 |