| SpectraBase Compound ID | B8Q4ebb2Ge8 |
|---|---|
| InChI | InChI=1S/C67H113NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-36-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-26,28-29,36,40,43,46,50,53,58-61,63-65,67,69-71,73-74H,4-7,9-10,12-13,15,18,21-22,24,27,30-35,37-39,41-42,44-45,47-49,51-52,54-57H2,1-3H3,(H,68,75)/b11-8+,17-14+,19-16-,23-20-,26-25-,29-28-,40-36-,46-43+,53-50? |
| InChIKey | FMMPQTQNRKQRDJ-NHADGWKTNA-N |
| Mol Weight | 1092.6 g/mol |
| Molecular Formula | C67H113NO10 |
| Exact Mass | 1091.836449 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IsqpZ7b9p1a |
|---|---|
| Name | AHexCer (O-16:5)17:1;2O/28:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1091.836448833 u |
| Formula | C67H113NO10 |
| InChI | InChI=1S/C67H113NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-36-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-26,28-29,36,40,43,46,50,53,58-61,63-65,67,69-71,73-74H,4-7,9-10,12-13,15,18,21-22,24,27,30-35,37-39,41-42,44-45,47-49,51-52,54-57H2,1-3H3,(H,68,75)/b11-8+,17-14+,19-16-,23-20-,26-25-,29-28-,40-36-,46-43+,53-50? |
| InChIKey | FMMPQTQNRKQRDJ-NHADGWKTNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)NC(=O)C(O)CCCCCCCCCCCCC\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 |