| SpectraBase Spectrum ID |
Dspnh0No8ba |
| Name |
HexCer 21:1;2O/8:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
629.486668113 u |
| Formula |
C35H67NO8 |
| InChI |
InChI=1S/C35H67NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-22-24-29(38)28(36-31(39)25-23-20-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h22,24,28-30,32-35,37-38,40-42H,3-21,23,25-27H2,1-2H3,(H,36,39)/b24-22+ |
| InChIKey |
WTQDTUPRTSPJDQ-ZNTNEXAZNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
