| SpectraBase Spectrum ID |
BsOGszSUHYJ |
| Name |
AHexCer (O-20:4)18:1;2O/28:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1169.977299412 u |
| Formula |
C72H131NO10 |
| InChI |
InChI=1S/C72H131NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-38-41-44-47-50-53-56-59-65(76)71(80)73-63(64(75)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)62-81-72-70(69(79)68(78)66(61-74)82-72)83-67(77)60-57-54-51-48-45-42-39-36-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,39,42,48,51,55,58,63-66,68-70,72,74-76,78-79H,4-16,18-19,21-25,27,29-38,40-41,43-47,49-50,52-54,56-57,59-62H2,1-3H3,(H,73,80)/b20-17-,28-26-,42-39-,51-48-,58-55? |
| InChIKey |
GMUXTWBYGULGKV-LHOAEWAVNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
