| SpectraBase Compound ID | 9EtSjiovGCD |
|---|---|
| InChI | InChI=1S/C76H123NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-71(81)87-74-73(83)72(82)70(65-78)86-76(74)85-66-67(68(79)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)77-75(84)69(80)63-60-57-54-51-48-45-42-40-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,37-38,40,42,48,51,57,59-60,62,67-70,72-74,76,78-80,82-83H,4-6,9,12-15,18,21-24,29-30,33,36,39,41,43-47,49-50,52-56,58,61,63-66H2,1-3H3,(H,77,84)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,51-48-,60-57-,62-59? |
| InChIKey | MVSJMHFNRVGMAA-MWWMBBCQNA-N |
| Mol Weight | 1210.8 g/mol |
| Molecular Formula | C76H123NO10 |
| Exact Mass | 1209.914699 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6QRfUhO53oE |
|---|---|
| Name | AHexCer (O-30:6)18:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1209.914699155 u |
| Formula | C76H123NO10 |
| InChI | InChI=1S/C76H123NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-71(81)87-74-73(83)72(82)70(65-78)86-76(74)85-66-67(68(79)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)77-75(84)69(80)63-60-57-54-51-48-45-42-40-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,37-38,40,42,48,51,57,59-60,62,67-70,72-74,76,78-80,82-83H,4-6,9,12-15,18,21-24,29-30,33,36,39,41,43-47,49-50,52-56,58,61,63-66H2,1-3H3,(H,77,84)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,51-48-,60-57-,62-59? |
| InChIKey | MVSJMHFNRVGMAA-MWWMBBCQNA-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)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)C\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 |