| SpectraBase Compound ID | 4sHIOAROTX6 |
|---|---|
| InChI | InChI=1S/C59H93NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,30-31,33-34,37-40,46,48,52-54,56-59,61-62,64-66H,3-4,6,8-10,12,15,18,20,23,26,29,32,35-36,41-45,47,49-51H2,1-2H3,(H,60,63)/b7-5-,13-11-,16-14+,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,39-37-,40-38+,48-46+ |
| InChIKey | TWPPDFWIHCUJRA-FCDRBLNLNA-N |
| Mol Weight | 944.4 g/mol |
| Molecular Formula | C59H93NO8 |
| Exact Mass | 943.690119 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BvDig0CyD5M |
|---|---|
| Name | HexCer 19:3;2O/34:9 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 943.690118951 u |
| Formula | C59H93NO8 |
| InChI | InChI=1S/C59H93NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,30-31,33-34,37-40,46,48,52-54,56-59,61-62,64-66H,3-4,6,8-10,12,15,18,20,23,26,29,32,35-36,41-45,47,49-51H2,1-2H3,(H,60,63)/b7-5-,13-11-,16-14+,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,39-37-,40-38+,48-46+ |
| InChIKey | TWPPDFWIHCUJRA-FCDRBLNLNA-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 | CCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\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 |