| SpectraBase Compound ID | J7ohcW6s3oi |
|---|---|
| InChI | InChI=1S/C67H109NO10/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-36-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-27,29-30,32-34,37,40,50,53,58-61,63-65,67,69-71,73-74H,4-6,9,12-13,15,18,21-22,24,28,31,35-36,38-39,41-49,51-52,54-57H2,1-3H3,(H,68,75)/b10-7-,11-8+,17-14+,19-16-,23-20-,27-25-,30-29-,33-32-,34-26-,40-37+,53-50? |
| InChIKey | RQOTWTRUZLSJMX-UNRMIKJVNA-N |
| Mol Weight | 1088.6 g/mol |
| Molecular Formula | C67H109NO10 |
| Exact Mass | 1087.805149 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7oDcheL8zBf |
|---|---|
| Name | AHexCer (O-18:5)17:1;2O/26:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1087.805148704 u |
| Formula | C67H109NO10 |
| InChI | InChI=1S/C67H109NO10/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-36-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-27,29-30,32-34,37,40,50,53,58-61,63-65,67,69-71,73-74H,4-6,9,12-13,15,18,21-22,24,28,31,35-36,38-39,41-49,51-52,54-57H2,1-3H3,(H,68,75)/b10-7-,11-8+,17-14+,19-16-,23-20-,27-25-,30-29-,33-32-,34-26-,40-37+,53-50? |
| InChIKey | RQOTWTRUZLSJMX-UNRMIKJVNA-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)CCCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |