| SpectraBase Compound ID | AerByOnVUk9 |
|---|---|
| InChI | InChI=1S/C73H123NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-38-40-42-45-48-51-54-57-60-66(77)72(81)74-64(65(76)59-56-53-50-47-44-24-21-18-15-12-9-6-3)63-82-73-71(70(80)69(79)67(62-75)83-73)84-68(78)61-58-55-52-49-46-43-41-39-36-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-32,36,39,43,46,52,55-56,59,64-67,69-71,73,75-77,79-80H,4-7,9-10,12-15,18,21-24,29-30,33-35,37-38,40-42,44-45,47-51,53-54,57-58,60-63H2,1-3H3,(H,74,81)/b11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,39-36-,46-43-,55-52-,59-56? |
| InChIKey | NLZMIALCIKUCEF-DKVAMJRXNA-N |
| Mol Weight | 1174.8 g/mol |
| Molecular Formula | C73H123NO10 |
| Exact Mass | 1173.914699 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4eufA7T9J6d |
|---|---|
| Name | AHexCer (O-22:6)17:1;2O/28:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1173.914699155 u |
| Formula | C73H123NO10 |
| InChI | InChI=1S/C73H123NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-38-40-42-45-48-51-54-57-60-66(77)72(81)74-64(65(76)59-56-53-50-47-44-24-21-18-15-12-9-6-3)63-82-73-71(70(80)69(79)67(62-75)83-73)84-68(78)61-58-55-52-49-46-43-41-39-36-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-32,36,39,43,46,52,55-56,59,64-67,69-71,73,75-77,79-80H,4-7,9-10,12-15,18,21-24,29-30,33-35,37-38,40-42,44-45,47-51,53-54,57-58,60-63H2,1-3H3,(H,74,81)/b11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,39-36-,46-43-,55-52-,59-56? |
| InChIKey | NLZMIALCIKUCEF-DKVAMJRXNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCCCCCCCCC\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 |