| SpectraBase Spectrum ID |
p26XWrVFzu |
| Name |
AHexCer (O-28:1)17:1;2O/16:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1099.899049090 u |
| Formula |
C67H121NO10 |
| InChI |
InChI=1S/C67H121NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-40-43-46-49-52-55-62(72)78-65-64(74)63(73)61(56-69)77-67(65)76-57-58(59(70)53-50-47-44-41-38-23-20-17-14-11-8-5-2)68-66(75)60(71)54-51-48-45-42-39-24-21-18-15-12-9-6-3/h9,12,15,18,21,24-26,50,53,58-61,63-65,67,69-71,73-74H,4-8,10-11,13-14,16-17,19-20,22-23,27-49,51-52,54-57H2,1-3H3,(H,68,75)/b12-9+,18-15+,24-21-,26-25+,53-50? |
| InChIKey |
FFBRGANSJVEWHH-MGPLBVRZNA-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)CCCCCCCCCCCCCCCCC\C=C\CCCCCCCC)NC(=O)C(O)CCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
