| SpectraBase Compound ID | 6TCmTTdJyFq |
|---|---|
| InChI | InChI=1S/C78H131NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-35-36-37-38-40-42-44-46-48-51-54-57-60-63-66-73(83)89-76-75(85)74(84)72(67-80)88-78(76)87-68-69(70(81)64-61-58-55-52-49-21-18-15-12-9-6-3)79-77(86)71(82)65-62-59-56-53-50-47-45-43-41-39-33-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-33,35-36,41,43,47,50,61,64,69-72,74-76,78,80-82,84-85H,4-7,9-10,12-15,18,21-23,28-29,34,37-40,42,44-46,48-49,51-60,62-63,65-68H2,1-3H3,(H,79,86)/b11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,36-35-,43-41-,50-47-,64-61? |
| InChIKey | KIPFYTBVEKGAQY-OLGGWYFANA-N |
| Mol Weight | 1242.9 g/mol |
| Molecular Formula | C78H131NO10 |
| Exact Mass | 1241.977299 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GpwkA3iYMWK |
|---|---|
| Name | AHexCer (O-30:4)16:1;2O/26:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1241.977299412 u |
| Formula | C78H131NO10 |
| InChI | InChI=1S/C78H131NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-35-36-37-38-40-42-44-46-48-51-54-57-60-63-66-73(83)89-76-75(85)74(84)72(67-80)88-78(76)87-68-69(70(81)64-61-58-55-52-49-21-18-15-12-9-6-3)79-77(86)71(82)65-62-59-56-53-50-47-45-43-41-39-33-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-33,35-36,41,43,47,50,61,64,69-72,74-76,78,80-82,84-85H,4-7,9-10,12-15,18,21-23,28-29,34,37-40,42,44-46,48-49,51-60,62-63,65-68H2,1-3H3,(H,79,86)/b11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,36-35-,43-41-,50-47-,64-61? |
| InChIKey | KIPFYTBVEKGAQY-OLGGWYFANA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\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 |