| SpectraBase Compound ID | A8ZaY4KCSNj |
|---|---|
| InChI | InChI=1S/C66H113NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-45-48-51-54-61(71)77-64-63(73)62(72)60(55-68)76-66(64)75-56-57(58(69)52-49-46-43-40-37-21-18-15-12-9-6-3)67-65(74)59(70)53-50-47-44-41-38-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30-31,38,41,47,49-50,52,57-60,62-64,66,68-70,72-73H,4-6,8-9,11-15,17-18,20-23,26,29,32-37,39-40,42-46,48,51,53-56H2,1-3H3,(H,67,74)/b10-7-,19-16-,25-24-,28-27-,31-30-,41-38-,50-47+,52-49? |
| InChIKey | BEZUVYPUOWNAKT-ARACWMKYNA-N |
| Mol Weight | 1080.6 g/mol |
| Molecular Formula | C66H113NO10 |
| Exact Mass | 1079.836449 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8DTdVl9KQa8 |
|---|---|
| Name | AHexCer (O-28:5)16:1;2O/16:2;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1079.836448833 u |
| Formula | C66H113NO10 |
| InChI | InChI=1S/C66H113NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-45-48-51-54-61(71)77-64-63(73)62(72)60(55-68)76-66(64)75-56-57(58(69)52-49-46-43-40-37-21-18-15-12-9-6-3)67-65(74)59(70)53-50-47-44-41-38-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30-31,38,41,47,49-50,52,57-60,62-64,66,68-70,72-73H,4-6,8-9,11-15,17-18,20-23,26,29,32-37,39-40,42-46,48,51,53-56H2,1-3H3,(H,67,74)/b10-7-,19-16-,25-24-,28-27-,31-30-,41-38-,50-47+,52-49? |
| InChIKey | BEZUVYPUOWNAKT-ARACWMKYNA-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)CCCCCCCCCCC\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/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |