| SpectraBase Spectrum ID |
8NG7Z08TvLY |
| Name |
AHexCer (O-16:3)16:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
927.679948189 u |
| Formula |
C55H93NO10 |
| InChI |
InChI=1S/C55H93NO10/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(59)54(63)56-46(47(58)41-38-35-32-29-26-21-18-15-12-9-6-3)45-64-55-53(52(62)51(61)49(44-57)65-55)66-50(60)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-24,27,38,41,46-49,51-53,55,57-59,61-62H,4-6,9,12-13,15,18,21-22,25-26,28-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,11-8+,17-14+,19-16+,23-20-,27-24+,41-38? |
| InChIKey |
DZXISUQWKPDGBN-BSPOFQRVNA-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 |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/CC)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 |
