| SpectraBase Spectrum ID |
5Pa0Feb4QGo |
| Name |
HexCer 8:1;2O/19:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
597.424067856 u |
| Formula |
C33H59NO8 |
| InChI |
InChI=1S/C33H59NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-29(37)34-26(27(36)22-20-6-4-2)25-41-33-32(40)31(39)30(38)28(24-35)42-33/h10-11,13-14,20,22,26-28,30-33,35-36,38-40H,3-9,12,15-19,21,23-25H2,1-2H3,(H,34,37)/b11-10-,14-13-,22-20+ |
| InChIKey |
KGQQDILROUWHCF-SIGODJHKNA-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-H]- |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
