| SpectraBase Compound ID | 7vurDqqW0Ca |
|---|---|
| InChI | InChI=1S/C71H119NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-39-41-44-47-50-53-56-59-66(76)82-69-68(78)67(77)65(60-73)81-71(69)80-61-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)72-70(79)64(75)58-55-52-49-46-43-40-38-36-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-32,36,38,43,46,52,54-55,57,62-65,67-69,71,73-75,77-78H,4-7,9-10,12-15,18,21-24,29-30,33-35,37,39-42,44-45,47-51,53,56,58-61H2,1-3H3,(H,72,79)/b11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,38-36-,46-43-,55-52-,57-54? |
| InChIKey | XYFYADUYGNVOMA-NGFYKVLGNA-N |
| Mol Weight | 1146.7 g/mol |
| Molecular Formula | C71H119NO10 |
| Exact Mass | 1145.883399 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KItiI2nBlv9 |
|---|---|
| Name | AHexCer (O-26:3)17:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1145.883399026 u |
| Formula | C71H119NO10 |
| InChI | InChI=1S/C71H119NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-39-41-44-47-50-53-56-59-66(76)82-69-68(78)67(77)65(60-73)81-71(69)80-61-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)72-70(79)64(75)58-55-52-49-46-43-40-38-36-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-32,36,38,43,46,52,54-55,57,62-65,67-69,71,73-75,77-78H,4-7,9-10,12-15,18,21-24,29-30,33-35,37,39-42,44-45,47-51,53,56,58-61H2,1-3H3,(H,72,79)/b11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,38-36-,46-43-,55-52-,57-54? |
| InChIKey | XYFYADUYGNVOMA-NGFYKVLGNA-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)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)C\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 |