| SpectraBase Spectrum ID |
9qOwz2yFM94 |
| Name |
HexCer 23:3;2O/16:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
759.564918435 u |
| Formula |
C45H77NO8 |
| InChI |
InChI=1S/C45H77NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,12,14,19-20,22,24-26,32,34,38-40,42-45,47-48,50-52H,3-5,7,9-11,13,15-18,21,23,27-31,33,35-37H2,1-2H3,(H,46,49)/b8-6-,14-12-,20-19+,25-22-,26-24+,34-32+ |
| InChIKey |
FJVYUANOZFLEKU-WEKIMDINNA-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 |
CCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\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 |
