| SpectraBase Compound ID | BYOVyNuUrjX |
|---|---|
| InChI | InChI=1S/C58H99NO10/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-31-34-37-40-43-46-53(63)69-56-55(65)54(64)52(47-60)68-58(56)67-48-49(50(61)44-41-38-35-33-30-20-17-14-11-8-5-2)59-57(66)51(62)45-42-39-36-32-21-18-15-12-9-6-3/h7,10,16,19,23-24,26-27,29,31,37,40-41,44,49-52,54-56,58,60-62,64-65H,4-6,8-9,11-15,17-18,20-22,25,28,30,32-36,38-39,42-43,45-48H2,1-3H3,(H,59,66)/b10-7-,19-16-,24-23-,27-26-,31-29-,40-37-,44-41? |
| InChIKey | ORSXZVKVBBMNTP-PPYFRTSANA-N |
| Mol Weight | 970.4 g/mol |
| Molecular Formula | C58H99NO10 |
| Exact Mass | 969.726898 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | InVJwJcVImx |
|---|---|
| Name | AHexCer (O-22:6)16:1;2O/14:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 969.726898382 u |
| Formula | C58H99NO10 |
| InChI | InChI=1S/C58H99NO10/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-31-34-37-40-43-46-53(63)69-56-55(65)54(64)52(47-60)68-58(56)67-48-49(50(61)44-41-38-35-33-30-20-17-14-11-8-5-2)59-57(66)51(62)45-42-39-36-32-21-18-15-12-9-6-3/h7,10,16,19,23-24,26-27,29,31,37,40-41,44,49-52,54-56,58,60-62,64-65H,4-6,8-9,11-15,17-18,20-22,25,28,30,32-36,38-39,42-43,45-48H2,1-3H3,(H,59,66)/b10-7-,19-16-,24-23-,27-26-,31-29-,40-37-,44-41? |
| InChIKey | ORSXZVKVBBMNTP-PPYFRTSANA-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(O)C(=O)NC(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)C(O)C=CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |