| SpectraBase Spectrum ID |
BwCFXPG1tSG |
| Name |
HexCer 21:1;2O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
699.528532926 u |
| Formula |
C39H73NO9 |
| InChI |
InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-21-12-10-8-6-4-2/h21,24-25,27,31-37,39,41-46H,3-20,22-23,26,28-30H2,1-2H3,(H,40,47)/b24-21-,27-25+ |
| InChIKey |
JDXQWDMDMJWEAE-RWRQMXJTNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
