| SpectraBase Spectrum ID |
8sANXWLAeFh |
| Name |
AHexCer (O-14:0)16:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
905.695598253 u |
| Formula |
C53H95NO10 |
| InChI |
InChI=1S/C53H95NO10/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(57)52(61)54-44(45(56)39-36-33-30-27-24-20-17-14-11-8-5-2)43-62-53-51(50(60)49(59)47(42-55)63-53)64-48(58)41-38-35-32-29-25-21-18-15-12-9-6-3/h7,10,16,19,23,26,36,39,44-47,49-51,53,55-57,59-60H,4-6,8-9,11-15,17-18,20-22,24-25,27-35,37-38,40-43H2,1-3H3,(H,54,61)/b10-7+,19-16+,26-23+,39-36? |
| InChIKey |
BKBALYLKQZDJIT-AWNRWROYNA-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 |
CCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCCC\C=C\C\C=C\C\C=C\CC)C(O)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
