| SpectraBase Compound ID | 2E68Ytq9zFx |
|---|---|
| InChI | InChI=1S/C70H113NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-36-37-39-42-45-48-51-54-57-63(74)69(78)71-61(62(73)56-53-50-47-44-41-21-18-15-12-9-6-3)60-79-70-68(67(77)66(76)64(59-72)80-70)81-65(75)58-55-52-49-46-43-40-38-35-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,29-30,32-33,36-38,40,46,49,53,56,61-64,66-68,70,72-74,76-77H,4-6,9,12-15,18,21-23,28,31,34-35,39,41-45,47-48,50-52,54-55,57-60H2,1-3H3,(H,71,78)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,30-29-,33-32-,37-36-,40-38-,49-46-,56-53? |
| InChIKey | HDEBVLABNDKMNS-UELORAIBNA-N |
| Mol Weight | 1128.7 g/mol |
| Molecular Formula | C70H113NO10 |
| Exact Mass | 1127.836449 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K6mDqXT3eXI |
|---|---|
| Name | AHexCer (O-20:5)16:1;2O/28:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1127.836448833 u |
| Formula | C70H113NO10 |
| InChI | InChI=1S/C70H113NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-36-37-39-42-45-48-51-54-57-63(74)69(78)71-61(62(73)56-53-50-47-44-41-21-18-15-12-9-6-3)60-79-70-68(67(77)66(76)64(59-72)80-70)81-65(75)58-55-52-49-46-43-40-38-35-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,29-30,32-33,36-38,40,46,49,53,56,61-64,66-68,70,72-74,76-77H,4-6,9,12-15,18,21-23,28,31,34-35,39,41-45,47-48,50-52,54-55,57-60H2,1-3H3,(H,71,78)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,30-29-,33-32-,37-36-,40-38-,49-46-,56-53? |
| InChIKey | HDEBVLABNDKMNS-UELORAIBNA-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 | CCCCCCCCCCCC=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)CCCCCCC\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 |