| SpectraBase Compound ID | Li8bYk070jM |
|---|---|
| InChI | InChI=1S/C65H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-63(69)65(71)66-61(60-67)64(70)62(68)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61-64,67-70H,3-60H2,1-2H3,(H,66,71) |
| InChIKey | GLRNPBCXTNXOAA-UHFFFAOYNA-N |
| Mol Weight | 1006.8 g/mol |
| Molecular Formula | C65H131NO5 |
| Exact Mass | 1006.002726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6MVvTk73FWx |
|---|---|
| Name | Cer 31:0;3O/34:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1006.002726317 u |
| Formula | C65H131NO5 |
| InChI | InChI=1S/C65H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-63(69)65(71)66-61(60-67)64(70)62(68)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61-64,67-70H,3-60H2,1-2H3,(H,66,71) |
| InChIKey | GLRNPBCXTNXOAA-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |