| SpectraBase Compound ID | BD5asOJCyOX |
|---|---|
| InChI | InChI=1S/C73H131NO10/c1-3-5-7-9-11-13-14-15-16-35-38-41-45-49-53-57-61-69(78)82-62-58-54-50-46-42-39-36-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-68(77)74-65(66(76)59-55-51-47-43-12-10-8-6-4-2)64-83-73-72(81)71(80)70(79)67(63-75)84-73/h4,6,12,16,19,21,25,27,35,43,55,59,65-67,70-73,75-76,79-81H,3,5,7-11,13-15,17-18,20,22-24,26,28-34,36-42,44-54,56-58,60-64H2,1-2H3,(H,74,77)/b6-4+,21-19-,27-25-,35-16-,43-12+,59-55+ |
| InChIKey | JESXVQQAJHSGNP-RQJIHFQGNA-N |
| Mol Weight | 1182.8 g/mol |
| Molecular Formula | C73H131NO10 |
| Exact Mass | 1181.977299 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1SIiH7QLw3e |
|---|---|
| Name | HexCer 48:5;3O(FA 19:1) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1181.977299412 u |
| Formula | C73H131NO10 |
| InChI | InChI=1S/C73H131NO10/c1-3-5-7-9-11-13-14-15-16-35-38-41-45-49-53-57-61-69(78)82-62-58-54-50-46-42-39-36-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-68(77)74-65(66(76)59-55-51-47-43-12-10-8-6-4-2)64-83-73-72(81)71(80)70(79)67(63-75)84-73/h4,6,12,16,19,21,25,27,35,43,55,59,65-67,70-73,75-76,79-81H,3,5,7-11,13-15,17-18,20,22-24,26,28-34,36-42,44-54,56-58,60-64H2,1-2H3,(H,74,77)/b6-4+,21-19-,27-25-,35-16-,43-12+,59-55+ |
| InChIKey | JESXVQQAJHSGNP-RQJIHFQGNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |