| SpectraBase Compound ID | Aj4HJvgq3MN |
|---|---|
| InChI | InChI=1S/C60H103NO10/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(64)59(68)61-51(52(63)46-43-40-37-34-31-21-18-15-12-9-6-3)50-69-60-58(57(67)56(66)54(49-62)70-60)71-55(65)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23-24,26,29,32,43,46,51-54,56-58,60,62-64,66-67H,4-7,9-10,12-13,15,18,21-22,25,27-28,30-31,33-42,44-45,47-50H2,1-3H3,(H,61,68)/b11-8+,17-14+,19-16-,23-20+,26-24-,32-29-,46-43? |
| InChIKey | SGNZTAKLIHLIMC-GSGYSEDLNA-N |
| Mol Weight | 998.5 g/mol |
| Molecular Formula | C60H103NO10 |
| Exact Mass | 997.758199 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 53GOVitFETW |
|---|---|
| Name | AHexCer (O-18:3)16:1;2O/20:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 997.758198511 u |
| Formula | C60H103NO10 |
| InChI | InChI=1S/C60H103NO10/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(64)59(68)61-51(52(63)46-43-40-37-34-31-21-18-15-12-9-6-3)50-69-60-58(57(67)56(66)54(49-62)70-60)71-55(65)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23-24,26,29,32,43,46,51-54,56-58,60,62-64,66-67H,4-7,9-10,12-13,15,18,21-22,25,27-28,30-31,33-42,44-45,47-50H2,1-3H3,(H,61,68)/b11-8+,17-14+,19-16-,23-20+,26-24-,32-29-,46-43? |
| InChIKey | SGNZTAKLIHLIMC-GSGYSEDLNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)NC(=O)C(O)CCCCC\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 |