| SpectraBase Spectrum ID |
3afJ2KfnBq3 |
| Name |
AHexCer (O-18:4)18:1;2O/14:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
943.711248317 u |
| Formula |
C56H97NO10 |
| InChI |
InChI=1S/C56H97NO10/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-51(61)67-54-53(63)52(62)50(45-58)66-56(54)65-46-47(48(59)42-39-36-33-31-28-26-23-20-17-14-11-8-5-2)57-55(64)49(60)43-40-37-34-30-21-18-15-12-9-6-3/h7,10,13,15-16,18-19,22,24-25,39,42,47-50,52-54,56,58-60,62-63H,4-6,8-9,11-12,14,17,20-21,23,26-38,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,16-13+,18-15-,22-19+,25-24-,42-39? |
| InChIKey |
FDDMNUYJTRUOHO-ZAZJRCHQNA-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 |
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
