| SpectraBase Spectrum ID |
8TtBbv68kgH |
| Name |
HexCer 22:3;2O/38:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1071.904134471 u |
| Formula |
C66H121NO9 |
| InChI |
InChI=1S/C66H121NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-60(70)65(74)67-58(57-75-66-64(73)63(72)62(71)61(56-68)76-66)59(69)54-52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h20,24-25,27-28,38,44,46,52,54,58-64,66,68-73H,3-19,21-23,26,29-37,39-43,45,47-51,53,55-57H2,1-2H3,(H,67,74)/b25-24-,28-27-,38-20+,46-44+,54-52+ |
| InChIKey |
HPABZXCZFVXRTA-CBOIYPBONA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
