| SpectraBase Compound ID | LrrAT9h9y2i |
|---|---|
| InChI | InChI=1S/C67H111NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-37-40-43-46-49-52-55-62(72)78-65-64(74)63(73)61(56-69)77-67(65)76-57-58(59(70)53-50-47-44-41-38-21-18-15-12-9-6-3)68-66(75)60(71)54-51-48-45-42-39-36-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-25,27-28,30-31,33-34,36,39,50,53,58-61,63-65,67,69-71,73-74H,4-6,9,12-15,18,21-23,26,29,32,35,37-38,40-49,51-52,54-57H2,1-3H3,(H,68,75)/b10-7-,11-8+,19-16-,20-17+,25-24-,28-27-,31-30-,34-33-,39-36+,53-50? |
| InChIKey | FQOJZCBLELGJMF-RMPQMHPCNA-N |
| Mol Weight | 1090.6 g/mol |
| Molecular Formula | C67H111NO10 |
| Exact Mass | 1089.820799 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C0nfQrggXxC |
|---|---|
| Name | AHexCer (O-28:6)16:1;2O/17:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1089.820798768 u |
| Formula | C67H111NO10 |
| InChI | InChI=1S/C67H111NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-37-40-43-46-49-52-55-62(72)78-65-64(74)63(73)61(56-69)77-67(65)76-57-58(59(70)53-50-47-44-41-38-21-18-15-12-9-6-3)68-66(75)60(71)54-51-48-45-42-39-36-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-25,27-28,30-31,33-34,36,39,50,53,58-61,63-65,67,69-71,73-74H,4-6,9,12-15,18,21-23,26,29,32,35,37-38,40-49,51-52,54-57H2,1-3H3,(H,68,75)/b10-7-,11-8+,19-16-,20-17+,25-24-,28-27-,31-30-,34-33-,39-36+,53-50? |
| InChIKey | FQOJZCBLELGJMF-RMPQMHPCNA-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)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCC\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 |