| SpectraBase Compound ID | 64iXfeizug2 |
|---|---|
| InChI | InChI=1S/C75H121NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-45-48-51-54-57-60-63-70(80)86-73-72(82)71(81)69(64-77)85-75(73)84-65-66(67(78)61-58-55-52-49-46-24-21-18-15-12-9-6-3)76-74(83)68(79)62-59-56-53-50-47-44-42-40-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,37-38,40,42,47,50,56,58-59,61,66-69,71-73,75,77-79,81-82H,4-6,9,12-15,18,21-24,29-30,33,36,39,41,43-46,48-49,51-55,57,60,62-65H2,1-3H3,(H,76,83)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,50-47-,59-56-,61-58? |
| InChIKey | PVVOLCAZLHLMQC-MDTBGARVNA-N |
| Mol Weight | 1196.8 g/mol |
| Molecular Formula | C75H121NO10 |
| Exact Mass | 1195.899049 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E4VWuYDNMlK |
|---|---|
| Name | AHexCer (O-30:6)17:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1195.899049090 u |
| Formula | C75H121NO10 |
| InChI | InChI=1S/C75H121NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-45-48-51-54-57-60-63-70(80)86-73-72(82)71(81)69(64-77)85-75(73)84-65-66(67(78)61-58-55-52-49-46-24-21-18-15-12-9-6-3)76-74(83)68(79)62-59-56-53-50-47-44-42-40-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,37-38,40,42,47,50,56,58-59,61,66-69,71-73,75,77-79,81-82H,4-6,9,12-15,18,21-24,29-30,33,36,39,41,43-46,48-49,51-55,57,60,62-65H2,1-3H3,(H,76,83)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,50-47-,59-56-,61-58? |
| InChIKey | PVVOLCAZLHLMQC-MDTBGARVNA-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)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 |