| SpectraBase Spectrum ID |
2M062mRhLHw |
| Name |
HexCer 13:2;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
645.424067856 u |
| Formula |
C37H59NO8 |
| InChI |
InChI=1S/C37H59NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-33(41)38-30(31(40)26-24-22-20-12-10-8-6-4-2)29-45-37-36(44)35(43)34(42)32(28-39)46-37/h5,7,10-13,15-16,18-19,23-26,30-32,34-37,39-40,42-44H,3-4,6,8-9,14,17,20-22,27-29H2,1-2H3,(H,38,41)/b7-5-,12-10+,13-11-,16-15-,19-18-,25-23-,26-24+ |
| InChIKey |
VBZHOHQWCCHFHI-QLXSMVDBNA-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 |
CCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C\C=C/C\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 |
