| SpectraBase Compound ID | 9TuqsXd9P4X |
|---|---|
| InChI | InChI=1S/C68H111NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-34-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-33-27-25-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23-27,29-30,32-34,36,38,41,51,54,59-62,64-66,68,70-72,74-75H,4-7,9-10,12-13,15,18,21-22,28,31,35,37,39-40,42-50,52-53,55-58H2,1-3H3,(H,69,76)/b11-8-,17-14+,19-16-,23-20+,26-24-,27-25-,30-29-,34-32-,36-33+,41-38+,54-51? |
| InChIKey | NNKYXATUTBRRCG-CDAIHHODNA-N |
| Mol Weight | 1102.6 g/mol |
| Molecular Formula | C68H111NO10 |
| Exact Mass | 1101.820799 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AX5E96YRknu |
|---|---|
| Name | AHexCer (O-20:6)16:1;2O/26:4;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1101.820798768 u |
| Formula | C68H111NO10 |
| InChI | InChI=1S/C68H111NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-34-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-33-27-25-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23-27,29-30,32-34,36,38,41,51,54,59-62,64-66,68,70-72,74-75H,4-7,9-10,12-13,15,18,21-22,28,31,35,37,39-40,42-50,52-53,55-58H2,1-3H3,(H,69,76)/b11-8-,17-14+,19-16-,23-20+,26-24-,27-25-,30-29-,34-32-,36-33+,41-38+,54-51? |
| InChIKey | NNKYXATUTBRRCG-CDAIHHODNA-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)CCCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |