| SpectraBase Spectrum ID |
83UwZSnBPXA |
| Name |
AHexCer (O-26:3)16:1;2O/18:4;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1079.836448833 u |
| Formula |
C66H113NO10 |
| InChI |
InChI=1S/C66H113NO10/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-61(71)77-64-63(73)62(72)60(55-68)76-66(64)75-56-57(58(69)52-49-46-43-40-37-21-18-15-12-9-6-3)67-65(74)59(70)53-50-47-44-41-38-35-25-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23-26,28-29,35,49,52,57-60,62-64,66,68-70,72-73H,4-7,9-10,12-13,15,18,21-22,27,30-34,36-48,50-51,53-56H2,1-3H3,(H,67,74)/b11-8+,17-14+,19-16-,23-20+,26-24-,29-28-,35-25-,52-49? |
| InChIKey |
OGGKCXDUXRGZNU-XNVLBMPBNA-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)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCCC\C=C/C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
