| SpectraBase Compound ID | ITijIGLmyhw |
|---|---|
| InChI | InChI=1S/C62H101NO10/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(66)61(70)63-53(54(65)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-71-62-60(59(69)58(68)56(51-64)72-62)73-57(67)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,25,27,29,31,34,37,45,48,53-56,58-60,62,64-66,68-69H,4-6,9,12,15,18,21,24,26,28,30,32-33,35-36,38-44,46-47,49-52H2,1-3H3,(H,63,70)/b10-7-,11-8+,16-13+,17-14+,22-19+,23-20+,27-25-,31-29+,37-34+,48-45? |
| InChIKey | PUBGUDXHJFOLBQ-HYIVOKLHNA-N |
| Mol Weight | 1020.5 g/mol |
| Molecular Formula | C62H101NO10 |
| Exact Mass | 1019.742548 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 38N4jFz3HBE |
|---|---|
| Name | AHexCer (O-18:3)18:1;2O/20:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1019.742548446 u |
| Formula | C62H101NO10 |
| InChI | InChI=1S/C62H101NO10/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(66)61(70)63-53(54(65)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-71-62-60(59(69)58(68)56(51-64)72-62)73-57(67)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,25,27,29,31,34,37,45,48,53-56,58-60,62,64-66,68-69H,4-6,9,12,15,18,21,24,26,28,30,32-33,35-36,38-44,46-47,49-52H2,1-3H3,(H,63,70)/b10-7-,11-8+,16-13+,17-14+,22-19+,23-20+,27-25-,31-29+,37-34+,48-45? |
| InChIKey | PUBGUDXHJFOLBQ-HYIVOKLHNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)NC(=O)C(O)CCCC\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 |