| SpectraBase Spectrum ID |
AtfXj2upQvf |
| Name |
HexCer 21:3;2O/28:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
899.721419079 u |
| Formula |
C55H97NO8 |
| InChI |
InChI=1S/C55H97NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-22,24-25,34,36,42,44,48-50,52-55,57-58,60-62H,3-14,16,19,23,26-33,35,37-41,43,45-47H2,1-2H3,(H,56,59)/b17-15-,20-18+,22-21-,25-24-,36-34+,44-42+ |
| InChIKey |
TWEZNBUQGMFHHO-NDPWGORNNA-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 |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
