| SpectraBase Spectrum ID |
KzBRfGhQsC8 |
| Name |
AHexCer (O-16:2)17:1;2O/24:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1047.867748961 u |
| Formula |
C63H117NO10 |
| InChI |
InChI=1S/C63H117NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-33-35-38-41-44-47-50-56(67)62(71)64-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)53-72-63-61(60(70)59(69)57(52-65)73-63)74-58(68)51-48-45-42-39-36-32-23-20-17-14-11-8-5-2/h32,36,42,45-46,49,54-57,59-61,63,65-67,69-70H,4-31,33-35,37-41,43-44,47-48,50-53H2,1-3H3,(H,64,71)/b36-32-,45-42+,49-46? |
| InChIKey |
LMIMGRIJURBEKS-WQTAQHKUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
