| SpectraBase Compound ID | 2LmQ11SjTns |
|---|---|
| InChI | InChI=1S/C83H149NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-79(87)84-76(75-91-83-82(90)81(89)80(88)78(74-85)92-83)77(86)72-70-68-66-64-62-60-58-56-54-52-50-48-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,34-35,37-38,70,72,76-78,80-83,85-86,88-90H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-33,36,39-69,71,73-75H2,1-2H3,(H,84,87)/b7-5-,13-11-,19-17-,25-23-,31-29-,35-34-,38-37-,72-70+ |
| InChIKey | AOUWLOBBEQTVFY-GZAQOGRCNA-N |
| Mol Weight | 1289.1 g/mol |
| Molecular Formula | C83H149NO8 |
| Exact Mass | 1288.128321 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1D4KSqvFgTa |
|---|---|
| Name | HexCer 33:1;2O/44:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1288.128320754 u |
| Formula | C83H149NO8 |
| InChI | InChI=1S/C83H149NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-79(87)84-76(75-91-83-82(90)81(89)80(88)78(74-85)92-83)77(86)72-70-68-66-64-62-60-58-56-54-52-50-48-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,34-35,37-38,70,72,76-78,80-83,85-86,88-90H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-33,36,39-69,71,73-75H2,1-2H3,(H,84,87)/b7-5-,13-11-,19-17-,25-23-,31-29-,35-34-,38-37-,72-70+ |
| InChIKey | AOUWLOBBEQTVFY-GZAQOGRCNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC\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 |