| SpectraBase Spectrum ID |
4x8C8lo1DHm |
| Name |
AHexCer (O-22:3)16:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1011.773848575 u |
| Formula |
C61H105NO10 |
| InChI |
InChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-21-18-15-12-9-6-3)62-60(69)54(65)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-25,27-28,30,33,44,47,52-55,57-59,61,63-65,67-68H,4-7,9-10,12-15,18,21-23,26,29,31-32,34-43,45-46,48-51H2,1-3H3,(H,62,69)/b11-8+,19-16-,20-17+,25-24-,28-27-,33-30+,47-44? |
| InChIKey |
KEKMFEHWEQPOIO-DDFIEFFWNA-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)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\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 |
