| SpectraBase Spectrum ID |
Bp5sh4Q3Xp6 |
| Name |
AHexCer (O-16:3)16:1;2O/16:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
913.664298124 u |
| Formula |
C54H91NO10 |
| InChI |
InChI=1S/C54H91NO10/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-49(59)65-52-51(61)50(60)48(43-56)64-54(52)63-44-45(46(57)40-37-34-31-28-25-21-18-15-12-9-6-3)55-53(62)47(58)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,37,40,45-48,50-52,54,56-58,60-61H,4-6,9,12,15,18,21,24-36,38-39,41-44H2,1-3H3,(H,55,62)/b10-7+,11-8+,16-13+,17-14+,22-19-,23-20-,40-37? |
| InChIKey |
BFDPYXUHKZQGCF-FUXCJMQCNA-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)CCCCCCC\C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
