| SpectraBase Compound ID | FrhzGy4GIg6 |
|---|---|
| InChI | InChI=1S/C71H119NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-59-66(76)82-69-68(78)67(77)65(60-73)81-71(69)80-61-62(63(74)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2)72-70(79)64(75)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25-26,28-29,31-32,34-35,40,43,54,57,62-65,67-69,71,73-75,77-78H,4-6,8,11,13-15,17,20,22-24,27,30,33,36-39,41-42,44-53,55-56,58-61H2,1-3H3,(H,72,79)/b10-7-,12-9+,19-16-,21-18+,26-25-,29-28-,32-31-,35-34-,43-40+,57-54? |
| InChIKey | ZRQKOTZPEVLXAD-CFCPFJJJNA-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 | LiuPa8nCZaY |
|---|---|
| Name | AHexCer (O-30:6)18:1;2O/17:3;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/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-59-66(76)82-69-68(78)67(77)65(60-73)81-71(69)80-61-62(63(74)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2)72-70(79)64(75)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25-26,28-29,31-32,34-35,40,43,54,57,62-65,67-69,71,73-75,77-78H,4-6,8,11,13-15,17,20,22-24,27,30,33,36-39,41-42,44-53,55-56,58-61H2,1-3H3,(H,72,79)/b10-7-,12-9+,19-16-,21-18+,26-25-,29-28-,32-31-,35-34-,43-40+,57-54? |
| InChIKey | ZRQKOTZPEVLXAD-CFCPFJJJNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCC\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 |