| SpectraBase Spectrum ID |
7MQE8QEPP2j |
| Name |
HexCer 12:0;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
609.424067856 u |
| Formula |
C34H59NO8 |
| InChI |
InChI=1S/C34H59NO8/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(38)35-27(28(37)23-21-19-17-10-8-6-4-2)26-42-34-33(41)32(40)31(39)29(25-36)43-34/h5,7,11-12,14-15,18,20,27-29,31-34,36-37,39-41H,3-4,6,8-10,13,16-17,19,21-26H2,1-2H3,(H,35,38)/b7-5-,12-11-,15-14-,20-18- |
| InChIKey |
QPHFOFGZQUXKET-OCKHJZJCNA-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 |
CCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
