| SpectraBase Compound ID | F9DKg4fsGgH |
|---|---|
| InChI | InChI=1S/C61H97NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-57(65)62-54(55(64)50-48-46-44-12-10-8-6-4-2)53-69-61-60(68)59(67)58(66)56(52-63)70-61/h5,7,11,13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,54-56,58-61,63-64,66-68H,3-4,6,8-10,12,14,17,20,23,26,29,32,35,38,41,44-53H2,1-2H3,(H,62,65)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42- |
| InChIKey | YCHRLLJCSWBVHY-MEGCPHCNNA-N |
| Mol Weight | 972.4 g/mol |
| Molecular Formula | C61H97NO8 |
| Exact Mass | 971.721419 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5gkWeDq4Mky |
|---|---|
| Name | HexCer 13:0;2O/42:12 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 971.721419079 u |
| Formula | C61H97NO8 |
| InChI | InChI=1S/C61H97NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-57(65)62-54(55(64)50-48-46-44-12-10-8-6-4-2)53-69-61-60(68)59(67)58(66)56(52-63)70-61/h5,7,11,13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,54-56,58-61,63-64,66-68H,3-4,6,8-10,12,14,17,20,23,26,29,32,35,38,41,44-53H2,1-2H3,(H,62,65)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42- |
| InChIKey | YCHRLLJCSWBVHY-MEGCPHCNNA-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-H]- |
| SMILES | CCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |