| SpectraBase Spectrum ID |
CyjpzEXxwV3 |
| Name |
HexCer 21:3;2O/2:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
541.361467598 u |
| Formula |
C29H51NO8 |
| InChI |
InChI=1S/C29H51NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(33)23(30-22(2)32)21-37-29-28(36)27(35)26(34)25(20-31)38-29/h10-11,14-15,18-19,23-29,31,33-36H,3-9,12-13,16-17,20-21H2,1-2H3,(H,30,32)/b11-10+,15-14+,19-18+ |
| InChIKey |
PQHMZGZONNKRCS-DVDAMPPGNA-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(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
