| SpectraBase Spectrum ID |
IlvwFoQiYiL |
| Name |
AHexCer (O-20:0)17:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1045.852098897 u |
| Formula |
C63H115NO10 |
| InChI |
InChI=1S/C63H115NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-58(68)74-61-60(70)59(69)57(52-65)73-63(61)72-53-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)64-62(71)56(67)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,32,35,46,49,54-57,59-61,63,65-67,69-70H,4-16,18-19,21-25,27,29-31,33-34,36-45,47-48,50-53H2,1-3H3,(H,64,71)/b20-17-,28-26-,35-32-,49-46? |
| InChIKey |
BQEAOPDLFDQZKI-IRZFWYHONA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
