SpectraBase Spectrum ID |
1xA81FBYkPy |
Name |
AHexCer (O-28:2)17:1;2O/20:3;O |
Classification |
Sphingolipids [SP] |
Comments |
Acylhexosylceramide |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1153.945999283 u |
Formula |
C71H127NO10 |
InChI |
InChI=1S/C71H127NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-66(76)82-69-68(78)67(77)65(60-73)81-71(69)80-61-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)72-70(79)64(75)58-55-52-49-46-43-40-38-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,40,43,54,57,62-65,67-69,71,73-75,77-78H,4-15,18,21-24,29-39,41-42,44-53,55-56,58-61H2,1-3H3,(H,72,79)/b19-16-,20-17-,27-25-,28-26-,43-40-,57-54? |
InChIKey |
AUJQHTJBKYXRJL-YBKZBZJUNA-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)CCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\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 |