| SpectraBase Spectrum ID |
2JtcA9yzjAx |
| Name |
HexCer 16:3;2O/15:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
667.465932668 u |
| Formula |
C37H65NO9 |
| InChI |
InChI=1S/C37H65NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(40)29(28-46-37-35(44)34(43)33(42)32(27-39)47-37)38-36(45)31(41)26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,12,14-15,17,23,25,29-35,37,39-44H,3-6,8,10-11,13,16,18-22,24,26-28H2,1-2H3,(H,38,45)/b9-7+,14-12-,17-15+,25-23+ |
| InChIKey |
QGJWDMQXORBCAL-KEQUULKXNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
