| SpectraBase Compound ID | IjhoBGSNSSP |
|---|---|
| InChI | InChI=1S/C70H115NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28-29,31-32,34-35,37-38,40-41,44,46,50,52,63-65,67-70,72-73,75-77H,3-4,6,8-10,12,14-16,18,20-21,24,27,30,33,36,39,42-43,45,47-49,51,53-62H2,1-2H3,(H,71,74)/b7-5-,13-11-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,46-44-,52-50- |
| InChIKey | OOYIVLIJHCJVDH-BFTFZUOJNA-N |
| Mol Weight | 1098.7 g/mol |
| Molecular Formula | C70H115NO8 |
| Exact Mass | 1097.86227 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2YanpeoaxuP |
|---|---|
| Name | HexCer 22:0;2O/42:12 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1097.862269659 u |
| Formula | C70H115NO8 |
| InChI | InChI=1S/C70H115NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28-29,31-32,34-35,37-38,40-41,44,46,50,52,63-65,67-70,72-73,75-77H,3-4,6,8-10,12,14-16,18,20-21,24,27,30,33,36,39,42-43,45,47-49,51,53-62H2,1-2H3,(H,71,74)/b7-5-,13-11-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,46-44-,52-50- |
| InChIKey | OOYIVLIJHCJVDH-BFTFZUOJNA-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 | CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |