| SpectraBase Compound ID | 7oacaWfOV3q |
|---|---|
| InChI | InChI=1S/C100H195NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-88(106)101-83(84(105)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)82-114-98-94(112)91(109)96(86(80-103)116-98)119-100-95(113)92(110)97(87(81-104)117-100)118-99-93(111)90(108)89(107)85(79-102)115-99/h83-87,89-100,102-105,107-113H,3-82H2,1-2H3,(H,101,106) |
| InChIKey | WSLSHQLPWKUXLE-UHFFFAOYNA-N |
| Mol Weight | 1699.6 g/mol |
| Molecular Formula | C100H195NO18 |
| Exact Mass | 1698.437418 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3JFTzkCKzwi |
|---|---|
| Name | Hex3Cer 82:0;2O |
| Classification | Sphingolipids [SP] |
| Comments | Trihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1698.437418425 u |
| Formula | C100H195NO18 |
| InChI | InChI=1S/C100H195NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-88(106)101-83(84(105)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)82-114-98-94(112)91(109)96(86(80-103)116-98)119-100-95(113)92(110)97(87(81-104)117-100)118-99-93(111)90(108)89(107)85(79-102)115-99/h83-87,89-100,102-105,107-113H,3-82H2,1-2H3,(H,101,106) |
| InChIKey | WSLSHQLPWKUXLE-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)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 |