| SpectraBase Compound ID | 4teGtgS7Zux |
|---|---|
| InChI | InChI=1S/C70H117NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(74)69(78)71-61(62(73)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)60-79-70-68(67(77)66(76)64(59-72)80-70)81-65(75)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,30-31,33,35,37,40,46,49,53,56,61-64,66-68,70,72-74,76-77H,4-7,9-10,12-15,18,21-24,29,32,34,36,38-39,41-45,47-48,50-52,54-55,57-60H2,1-3H3,(H,71,78)/b11-8-,19-16-,20-17-,27-25-,28-26-,31-30-,35-33-,40-37-,49-46-,56-53? |
| InChIKey | QALPWSYUFXRDRL-VBVNGIPTNA-N |
| Mol Weight | 1132.7 g/mol |
| Molecular Formula | C70H117NO10 |
| Exact Mass | 1131.867749 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | zC18NSlU5i |
|---|---|
| Name | AHexCer (O-20:5)18:1;2O/26:4;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1131.867748961 u |
| Formula | C70H117NO10 |
| InChI | InChI=1S/C70H117NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(74)69(78)71-61(62(73)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)60-79-70-68(67(77)66(76)64(59-72)80-70)81-65(75)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,30-31,33,35,37,40,46,49,53,56,61-64,66-68,70,72-74,76-77H,4-7,9-10,12-15,18,21-24,29,32,34,36,38-39,41-45,47-48,50-52,54-55,57-60H2,1-3H3,(H,71,78)/b11-8-,19-16-,20-17-,27-25-,28-26-,31-30-,35-33-,40-37-,49-46-,56-53? |
| InChIKey | QALPWSYUFXRDRL-VBVNGIPTNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |