| SpectraBase Spectrum ID |
3eTEwxbOEWr |
| Name |
HexCer 16:1;2O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
629.450282604 u |
| Formula |
C34H63NO9 |
| InChI |
InChI=1S/C34H63NO9/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(37)26(25-43-34-32(41)31(40)30(39)29(24-36)44-34)35-33(42)28(38)23-21-19-16-12-10-8-6-4-2/h16,19-20,22,26-32,34,36-41H,3-15,17-18,21,23-25H2,1-2H3,(H,35,42)/b19-16-,22-20+ |
| InChIKey |
UXIAUBOVXDSMPN-ZVRCFVMMNA-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 |
CCCCCCCCCCC\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 |
