| SpectraBase Spectrum ID |
7XGoPf27tlJ |
| Name |
HexCer 21:3;2O/3:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
555.377117663 u |
| Formula |
C30H53NO8 |
| InChI |
InChI=1S/C30H53NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(33)23(31-26(34)4-2)22-38-30-29(37)28(36)27(35)25(21-32)39-30/h11-12,15-16,19-20,23-25,27-30,32-33,35-37H,3-10,13-14,17-18,21-22H2,1-2H3,(H,31,34)/b12-11+,16-15+,20-19+ |
| InChIKey |
PIUIOWAXIOWJLV-LSQJDINQNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
