| SpectraBase Spectrum ID |
3VuNrP7xLJf |
| Name |
AHexCer (O-16:0)18:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
961.758198511 u |
| Formula |
C57H103NO10 |
| InChI |
InChI=1S/C57H103NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)48(58-56(65)50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h8,11,17,20,26,29,40,43,48-51,53-55,57,59-61,63-64H,4-7,9-10,12-16,18-19,21-25,27-28,30-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,20-17+,29-26+,43-40? |
| InChIKey |
PAFLUQRSFNMJOC-GYYRPRMJNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCC(=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=CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
