| SpectraBase Spectrum ID |
9BJNb0VuEGX |
| Name |
AHexCer (O-16:2)17:1;2O/20:4;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
983.742548446 u |
| Formula |
C59H101NO10 |
| InChI |
InChI=1S/C59H101NO10/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,31-32,37-38,40-42,45,50-53,55-57,59,61-63,65-66H,4-15,17-18,20-24,27,30,33-36,39,43-44,46-49H2,1-3H3,(H,60,67)/b19-16-,26-25-,31-29-,32-28-,40-37-,41-38+,45-42? |
| InChIKey |
ZARVMYJAOUXEBN-XLHAKVBJNA-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 |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
