| SpectraBase Compound ID | AAbJBovzFB9 |
|---|---|
| InChI | InChI=1S/C94H185NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-86(99)95-82(81-105-93-91(104)89(102)92(85(80-97)107-93)108-94-90(103)88(101)87(100)84(79-96)106-94)83(98)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h82-85,87-94,96-98,100-104H,3-81H2,1-2H3,(H,95,99) |
| InChIKey | BFTAYAXGSROTCB-UHFFFAOYNA-N |
| Mol Weight | 1537.5 g/mol |
| Molecular Formula | C94H185NO13 |
| Exact Mass | 1536.384595 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8srylgq2kWh |
|---|---|
| Name | Hex2Cer 82:0;2O |
| Classification | Sphingolipids [SP] |
| Comments | Dihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1536.384595008 u |
| Formula | C94H185NO13 |
| InChI | InChI=1S/C94H185NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-86(99)95-82(81-105-93-91(104)89(102)92(85(80-97)107-93)108-94-90(103)88(101)87(100)84(79-96)106-94)83(98)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h82-85,87-94,96-98,100-104H,3-81H2,1-2H3,(H,95,99) |
| InChIKey | BFTAYAXGSROTCB-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |