| SpectraBase Compound ID | 7GWll2bEZaw |
|---|---|
| InChI | InChI=1S/C71H113NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-38-40-43-46-49-52-55-58-64(75)70(79)72-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)61-80-71-69(68(78)67(77)65(60-73)81-71)82-66(76)59-56-53-50-47-44-41-39-36-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-28,30-31,33-34,36-39,41,44,54,57,62-65,67-69,71,73-75,77-78H,4-6,9,12-13,15,18,21-22,24,29,32,35,40,42-43,45-53,55-56,58-61H2,1-3H3,(H,72,79)/b10-7-,11-8-,17-14+,19-16-,23-20+,27-25-,28-26-,31-30-,34-33-,38-37-,39-36+,44-41+,57-54? |
| InChIKey | BPPLLECUZVRJGM-PLTVFOOONA-N |
| Mol Weight | 1140.7 g/mol |
| Molecular Formula | C71H113NO10 |
| Exact Mass | 1139.836449 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BLAc9SG81Z6 |
|---|---|
| Name | AHexCer (O-20:6)17:1;2O/28:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1139.836448833 u |
| Formula | C71H113NO10 |
| InChI | InChI=1S/C71H113NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-38-40-43-46-49-52-55-58-64(75)70(79)72-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)61-80-71-69(68(78)67(77)65(60-73)81-71)82-66(76)59-56-53-50-47-44-41-39-36-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-28,30-31,33-34,36-39,41,44,54,57,62-65,67-69,71,73-75,77-78H,4-6,9,12-13,15,18,21-22,24,29,32,35,40,42-43,45-53,55-56,58-61H2,1-3H3,(H,72,79)/b10-7-,11-8-,17-14+,19-16-,23-20+,27-25-,28-26-,31-30-,34-33-,38-37-,39-36+,44-41+,57-54? |
| InChIKey | BPPLLECUZVRJGM-PLTVFOOONA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCC\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 |