SpectraBase Spectrum ID |
E9tuNHpba7 |
Name |
AHexCer (O-26:4)16:1;2O/16:2;O |
Classification |
Sphingolipids [SP] |
Comments |
Acylhexosylceramide |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1053.820798768 u |
Formula |
C64H111NO10 |
InChI |
InChI=1S/C64H111NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-37-40-43-46-49-52-59(69)75-62-61(71)60(70)58(53-66)74-64(62)73-54-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)65-63(72)57(68)51-48-45-42-39-36-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,30-31,36,39,45,47-48,50,55-58,60-62,64,66-68,70-71H,4-15,17-18,20-23,26,29,32-35,37-38,40-44,46,49,51-54H2,1-3H3,(H,65,72)/b19-16-,25-24-,28-27-,31-30-,39-36-,48-45+,50-47? |
InChIKey |
NLWBGFJNGHHDME-YLWBZZHBNA-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 |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)C\C=C\C\C=C/CCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |