| SpectraBase Compound ID | AQmRDUh74AD |
|---|---|
| InChI | InChI=1S/C73H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,29-30,52,54,60,62,66-68,70-73,75-76,78-80H,3-4,6,8-10,12,14-16,18,20-22,25,28,31-51,53,55-59,61,63-65H2,1-2H3,(H,74,77)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,54-52+,62-60+ |
| InChIKey | PXEONVUWTCKWIA-YTZQTBMRNA-N |
| Mol Weight | 1148.8 g/mol |
| Molecular Formula | C73H129NO8 |
| Exact Mass | 1147.97182 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G2GyA579VwW |
|---|---|
| Name | HexCer 23:2;2O/44:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1147.971820110 u |
| Formula | C73H129NO8 |
| InChI | InChI=1S/C73H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,29-30,52,54,60,62,66-68,70-73,75-76,78-80H,3-4,6,8-10,12,14-16,18,20-22,25,28,31-51,53,55-59,61,63-65H2,1-2H3,(H,74,77)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,54-52+,62-60+ |
| InChIKey | PXEONVUWTCKWIA-YTZQTBMRNA-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 | CCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC\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 |