| SpectraBase Spectrum ID |
178Q7uf3Pre |
| Name |
AHexCer (O-16:3)16:1;2O/14:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
889.664298124 u |
| Formula |
C52H91NO10 |
| InChI |
InChI=1S/C52H91NO10/c1-4-7-10-13-16-19-22-23-25-28-31-34-37-40-47(57)63-50-49(59)48(58)46(41-54)62-52(50)61-42-43(44(55)38-35-32-29-27-24-20-17-14-11-8-5-2)53-51(60)45(56)39-36-33-30-26-21-18-15-12-9-6-3/h7,10,13,15-16,18-19,22,35,38,43-46,48-50,52,54-56,58-59H,4-6,8-9,11-12,14,17,20-21,23-34,36-37,39-42H2,1-3H3,(H,53,60)/b10-7+,16-13+,18-15-,22-19-,38-35? |
| InChIKey |
UGOKXXFWRAQIDS-CGZBENDINA-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)CCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
