| SpectraBase Spectrum ID |
19E1ybgb9JF |
| Name |
AHexCer (O-14:1)17:1;2O/16:3;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/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(56)44(54-52(61)46(57)40-37-34-31-28-26-23-20-17-14-11-8-5-2)43-62-53-51(50(60)49(59)47(42-55)63-53)64-48(58)41-38-35-32-29-24-21-18-15-12-9-6-3/h8,11,14-15,17-18,20,23,36,39,44-47,49-51,53,55-57,59-60H,4-7,9-10,12-13,16,19,21-22,24-35,37-38,40-43H2,1-3H3,(H,54,61)/b11-8+,17-14+,18-15-,23-20-,39-36? |
| InChIKey |
RYIXCWLPCIURLE-QGXNUVRONA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/CCCC)NC(=O)C(O)CCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
