| SpectraBase Compound ID | BlCwVA11MtP |
|---|---|
| InChI | InChI=1S/C64H103NO10/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(69)75-62-61(71)60(70)58(53-66)74-64(62)73-54-55(56(67)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)65-63(72)57(68)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-27,29-30,33-34,37,43,46-47,50,55-58,60-62,64,66-68,70-71H,4-6,9,12-13,15,18,21-22,24,28,31-32,35-36,38-42,44-45,48-49,51-54H2,1-3H3,(H,65,72)/b10-7-,11-8+,17-14+,19-16-,23-20+,27-25-,30-29-,33-26-,37-34-,46-43-,50-47? |
| InChIKey | XXQGPNUPHHFHHY-ILMFLTKANA-N |
| Mol Weight | 1046.5 g/mol |
| Molecular Formula | C64H103NO10 |
| Exact Mass | 1045.758199 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JTsu6veod6y |
|---|---|
| Name | AHexCer (O-22:6)18:1;2O/18:4;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1045.758198511 u |
| Formula | C64H103NO10 |
| InChI | InChI=1S/C64H103NO10/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(69)75-62-61(71)60(70)58(53-66)74-64(62)73-54-55(56(67)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)65-63(72)57(68)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-27,29-30,33-34,37,43,46-47,50,55-58,60-62,64,66-68,70-71H,4-6,9,12-13,15,18,21-22,24,28,31-32,35-36,38-42,44-45,48-49,51-54H2,1-3H3,(H,65,72)/b10-7-,11-8+,17-14+,19-16-,23-20+,27-25-,30-29-,33-26-,37-34-,46-43-,50-47? |
| InChIKey | XXQGPNUPHHFHHY-ILMFLTKANA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCC\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 |