| SpectraBase Compound ID | BnBufQN8rKz |
|---|---|
| InChI | InChI=1S/C72H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-66(75)65(64-80-72-71(79)70(78)69(77)67(63-74)81-72)73-68(76)62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,42,44,48,50-51,53,59,61,65-67,69-72,74-75,77-79H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-41,43,45-47,49,52,54-58,60,62-64H2,1-2H3,(H,73,76)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-,44-42-,50-48-,53-51+,61-59+ |
| InChIKey | UXMDOMFASSLVFR-PXNBECEUNA-N |
| Mol Weight | 1130.8 g/mol |
| Molecular Formula | C72H123NO8 |
| Exact Mass | 1129.92487 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2Ltx8b4qlyn |
|---|---|
| Name | HexCer 34:2;2O/32:8 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1129.924869917 u |
| Formula | C72H123NO8 |
| InChI | InChI=1S/C72H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-66(75)65(64-80-72-71(79)70(78)69(77)67(63-74)81-72)73-68(76)62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,42,44,48,50-51,53,59,61,65-67,69-72,74-75,77-79H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-41,43,45-47,49,52,54-58,60,62-64H2,1-2H3,(H,73,76)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-,44-42-,50-48-,53-51+,61-59+ |
| InChIKey | UXMDOMFASSLVFR-PXNBECEUNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\C=C/C\C=C/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 |