| SpectraBase Spectrum ID |
4zFktSF5LN9 |
| Name |
AHexCer (O-16:3)17:1;2O/14:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.679948189 u |
| Formula |
C53H93NO10 |
| InChI |
InChI=1S/C53H93NO10/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-48(58)64-51-50(60)49(59)47(42-55)63-53(51)62-43-44(45(56)39-36-33-30-28-25-23-20-17-14-11-8-5-2)54-52(61)46(57)40-37-34-31-27-21-18-15-12-9-6-3/h7,10,13,15-16,18-19,22,36,39,44-47,49-51,53,55-57,59-60H,4-6,8-9,11-12,14,17,20-21,23-35,37-38,40-43H2,1-3H3,(H,54,61)/b10-7+,16-13+,18-15-,22-19-,39-36? |
| InChIKey |
ODUPCXCTGZOFHK-YYHBAQOMNA-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 |
CCCCCCCCCCCCC=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 |
