| SpectraBase Compound ID | 4YaFERFcEj5 |
|---|---|
| InChI | InChI=1S/C68H117NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-63(73)79-66-65(75)64(74)62(57-70)78-68(66)77-58-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)69-67(76)61(72)55-52-49-46-43-40-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30-31,40,43,49,51-52,54,59-62,64-66,68,70-72,74-75H,4-6,8-9,11-15,17-18,20-23,26,29,32-39,41-42,44-48,50,53,55-58H2,1-3H3,(H,69,76)/b10-7-,19-16-,25-24-,28-27-,31-30-,43-40-,52-49+,54-51? |
| InChIKey | AEUBPRVIAYSAII-IXNBBJLONA-N |
| Mol Weight | 1108.7 g/mol |
| Molecular Formula | C68H117NO10 |
| Exact Mass | 1107.867749 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ALn3Wylw3Vo |
|---|---|
| Name | AHexCer (O-30:5)16:1;2O/16:2;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1107.867748961 u |
| Formula | C68H117NO10 |
| InChI | InChI=1S/C68H117NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-63(73)79-66-65(75)64(74)62(57-70)78-68(66)77-58-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)69-67(76)61(72)55-52-49-46-43-40-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30-31,40,43,49,51-52,54,59-62,64-66,68,70-72,74-75H,4-6,8-9,11-15,17-18,20-23,26,29,32-39,41-42,44-48,50,53,55-58H2,1-3H3,(H,69,76)/b10-7-,19-16-,25-24-,28-27-,31-30-,43-40-,52-49+,54-51? |
| InChIKey | AEUBPRVIAYSAII-IXNBBJLONA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)C\C=C\C\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |