| SpectraBase Compound ID | 75cAL7G7YAG |
|---|---|
| InChI | InChI=1S/C75H135NO10/c1-3-5-7-9-11-13-14-15-16-37-40-43-47-51-55-59-63-71(80)84-64-60-56-52-48-44-41-38-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-39-42-46-50-54-58-62-70(79)76-67(68(78)61-57-53-49-45-12-10-8-6-4-2)66-85-75-74(83)73(82)72(81)69(65-77)86-75/h4,6,12,16,21,23,27,29,37,45,57,61,67-69,72-75,77-78,81-83H,3,5,7-11,13-15,17-20,22,24-26,28,30-36,38-44,46-56,58-60,62-66H2,1-2H3,(H,76,79)/b6-4+,23-21-,29-27-,37-16-,45-12+,61-57+ |
| InChIKey | QSYLMAQDOBUHAG-FAJWAXTKNA-N |
| Mol Weight | 1210.9 g/mol |
| Molecular Formula | C75H135NO10 |
| Exact Mass | 1210.0086 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6eQQQU0fWZM |
|---|---|
| Name | HexCer 50:5;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 | 1210.008599541 u |
| Formula | C75H135NO10 |
| InChI | InChI=1S/C75H135NO10/c1-3-5-7-9-11-13-14-15-16-37-40-43-47-51-55-59-63-71(80)84-64-60-56-52-48-44-41-38-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-39-42-46-50-54-58-62-70(79)76-67(68(78)61-57-53-49-45-12-10-8-6-4-2)66-85-75-74(83)73(82)72(81)69(65-77)86-75/h4,6,12,16,21,23,27,29,37,45,57,61,67-69,72-75,77-78,81-83H,3,5,7-11,13-15,17-20,22,24-26,28,30-36,38-44,46-56,58-60,62-66H2,1-2H3,(H,76,79)/b6-4+,23-21-,29-27-,37-16-,45-12+,61-57+ |
| InChIKey | QSYLMAQDOBUHAG-FAJWAXTKNA-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/CCCCCCCCCCCCCCCCCCCC(=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 |