| SpectraBase Compound ID | EBhxy5JioIt |
|---|---|
| InChI | InChI=1S/C69H113NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-38-41-44-47-50-53-56-62(73)68(77)70-60(61(72)55-52-49-46-43-40-24-21-18-15-12-9-6-3)59-78-69-67(66(76)65(75)63(58-71)79-69)80-64(74)57-54-51-48-45-42-39-37-34-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30-31,33,35,37,39,45,48,52,55,60-63,65-67,69,71-73,75-76H,4-6,9,12-15,18,21-24,29,32,34,36,38,40-44,46-47,49-51,53-54,56-59H2,1-3H3,(H,70,77)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,31-30-,35-33-,39-37-,48-45-,55-52? |
| InChIKey | KWHQIBCNCSHHMI-KRPISFTGNA-N |
| Mol Weight | 1116.7 g/mol |
| Molecular Formula | C69H113NO10 |
| Exact Mass | 1115.836449 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 43R7KPktFQk |
|---|---|
| Name | AHexCer (O-20:5)17:1;2O/26:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1115.836448833 u |
| Formula | C69H113NO10 |
| InChI | InChI=1S/C69H113NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-38-41-44-47-50-53-56-62(73)68(77)70-60(61(72)55-52-49-46-43-40-24-21-18-15-12-9-6-3)59-78-69-67(66(76)65(75)63(58-71)79-69)80-64(74)57-54-51-48-45-42-39-37-34-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30-31,33,35,37,39,45,48,52,55,60-63,65-67,69,71-73,75-76H,4-6,9,12-15,18,21-24,29,32,34,36,38,40-44,46-47,49-51,53-54,56-59H2,1-3H3,(H,70,77)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,31-30-,35-33-,39-37-,48-45-,55-52? |
| InChIKey | KWHQIBCNCSHHMI-KRPISFTGNA-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)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCCCC\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 |