| SpectraBase Compound ID | 3HEK6Db8JcU |
|---|---|
| InChI | InChI=1S/C72H115NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-36-37-39-41-44-47-50-53-56-59-65(76)71(80)73-63(64(75)58-55-52-49-46-43-21-18-15-12-9-6-3)62-81-72-70(69(79)68(78)66(61-74)82-72)83-67(77)60-57-54-51-48-45-42-40-38-35-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-31,33-35,37-39,42,45,51,54-55,58,63-66,68-70,72,74-76,78-79H,4-6,9,12-15,18,21-23,28-29,32,36,40-41,43-44,46-50,52-53,56-57,59-62H2,1-3H3,(H,73,80)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,34-33-,38-35-,39-37-,45-42-,54-51-,58-55? |
| InChIKey | LDSXQTDCLNKZPQ-JIAZBQTANA-N |
| Mol Weight | 1154.7 g/mol |
| Molecular Formula | C72H115NO10 |
| Exact Mass | 1153.852099 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KsCJmwWjDC5 |
|---|---|
| Name | AHexCer (O-22:6)16:1;2O/28:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1153.852098897 u |
| Formula | C72H115NO10 |
| InChI | InChI=1S/C72H115NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-36-37-39-41-44-47-50-53-56-59-65(76)71(80)73-63(64(75)58-55-52-49-46-43-21-18-15-12-9-6-3)62-81-72-70(69(79)68(78)66(61-74)82-72)83-67(77)60-57-54-51-48-45-42-40-38-35-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-31,33-35,37-39,42,45,51,54-55,58,63-66,68-70,72,74-76,78-79H,4-6,9,12-15,18,21-23,28-29,32,36,40-41,43-44,46-50,52-53,56-57,59-62H2,1-3H3,(H,73,80)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,34-33-,38-35-,39-37-,45-42-,54-51-,58-55? |
| InChIKey | LDSXQTDCLNKZPQ-JIAZBQTANA-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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCCC\C=C/C\C=C/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 |