| SpectraBase Spectrum ID |
9H51v5DlueP |
| Name |
AHexCer (O-20:0)17:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1003.805148704 u |
| Formula |
C60H109NO10 |
| InChI |
InChI=1S/C60H109NO10/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-34-31-24-21-18-15-12-9-6-3)61-59(68)53(64)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h8,11,17,20,29,32,43,46,51-54,56-58,60,62-64,66-67H,4-7,9-10,12-16,18-19,21-28,30-31,33-42,44-45,47-50H2,1-3H3,(H,61,68)/b11-8+,20-17+,32-29+,46-43? |
| InChIKey |
XJFSCJINCZRNBE-VDTADWBMNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCCC\C=C\C\C=C\C\C=C\CC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
