| SpectraBase Spectrum ID |
ElBGexR1Jod |
| Name |
HexCer 20:0;2O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
687.528532926 u |
| Formula |
C38H73NO9 |
| InChI |
InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-20-12-10-8-6-4-2/h20,23,30-36,38,40-45H,3-19,21-22,24-29H2,1-2H3,(H,39,46)/b23-20- |
| InChIKey |
WJCSTFFOTITTJW-ATJXCDBQNA-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 |
CCCCCCCCCCCCCCCCCC(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 |
